diff --git a/api/tests/integration/ref/basic/attachment_points.py.out b/api/tests/integration/ref/basic/attachment_points.py.out index 46ef6d09e2..f0f1052a15 100644 --- a/api/tests/integration/ref/basic/attachment_points.py.out +++ b/api/tests/integration/ref/basic/attachment_points.py.out @@ -37,10 +37,10 @@ IC1CCCCC1I M END Molecule: CC1C(O)=C(C)C(CF)C(CO)C=1 |ha:0,1,2,3,4,6,7,9,10,12,hb:0,1,2,3,5,6,8,9,11,12| - decomposed molecule: CC1C(O)=C%91C(C%92)C(C%93)C=1.[*:2]%93.[*:3]%92.[*:4]%91 |$;;;;;;;;;;_R2;_R3;_R4$,RG:_R2={O%91.[*:1]%91 |$;_AP1$|},_R3={F%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}| + decomposed molecule: CC1C(O)=C%91C(C%92)C(C%93)C=1.[*:2]%93.[*:3]%92.[*:4]%91 |$;;;;;;;;;;_R2;_R3;_R4$,RG:_R2={O* |$;_AP1$|},_R3={F* |$;_AP1$|},_R4={C* |$;_AP1$|}| mapped scaffold: CC1=CC(C)C(C)C=C1O RGROUP #2 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 @@ -58,7 +58,7 @@ OI M END RGROUP #3 - fragment #0: F%91.[*:1]%91 |$;_AP1$| + fragment #0: F* |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 @@ -76,7 +76,7 @@ FI M END RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 @@ -94,10 +94,10 @@ CI M END Molecule: CC1C(O)=C(C)C2C(COC2)C=1 |ha:0,1,2,3,4,6,7,8,10,11,hb:0,1,2,3,5,6,7,10,11,12| - decomposed molecule: CC1C(O)=C%91C(C(C%92)C=1)C%93.[*:1]%92%93.[*:4]%91 |$;;;;;;;;;;_R1;_R4$,RG:_R1={O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R4={C%91.[*:1]%91 |$;_AP1$|}| + decomposed molecule: CC1C(O)=C%91C(C(C%92)C=1)C%93.[*:1]%92%93.[*:4]%91 |$;;;;;;;;;;_R1;_R4$,RG:_R1={O** |$;_AP1;_AP2$|},_R4={C* |$;_AP1$|}| mapped scaffold: CC1=CC(C)C(C)C=C1O RGROUP #1 - fragment #0: O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| + fragment #0: O** |$;_AP1;_AP2$| Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 @@ -119,7 +119,7 @@ IOI M END RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 @@ -137,10 +137,10 @@ CI M END Molecule: CC1C2C(COC2)C(O)=C2C=1OCC2 |ha:1,2,3,4,6,7,9,10,11,13,hb:1,2,3,6,7,9,10,11,12,15| - decomposed molecule: C1%91C(C(C%92)C%93=C(C=1O%94)C%95)C%96.[*:5]%94%95.[*:4]%93.[*:1]%92%96.[*:6]%91 |$;;;;;;;;;;_R5;_R4;_R1;_R6$,RG:_R1={O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R4={O%91.[*:1]%91 |$;_AP1$|},_R5={C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R6={C%91.[*:1]%91 |$;_AP1$|}| + decomposed molecule: C1%91C(C(C%92)C%93=C(C=1O%94)C%95)C%96.[*:5]%94%95.[*:4]%93.[*:1]%92%96.[*:6]%91 |$;;;;;;;;;;_R5;_R4;_R1;_R6$,RG:_R1={O** |$;_AP1;_AP2$|},_R4={O* |$;_AP1$|},_R5={C** |$;_AP1;_AP2$|},_R6={C* |$;_AP1$|}| mapped scaffold: CC1=CC(C)C(C)C=C1O RGROUP #1 - fragment #0: O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| + fragment #0: O** |$;_AP1;_AP2$| Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 @@ -162,7 +162,7 @@ IOI M END RGROUP #4 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 @@ -180,7 +180,7 @@ OI M END RGROUP #5 - fragment #0: C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| + fragment #0: C** |$;_AP1;_AP2$| Number of attachment points: 2 Index: 0. Order 1 Index: 0. Order 2 @@ -202,7 +202,7 @@ ICI M END RGROUP #6 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| Number of attachment points: 1 Index: 0. Order 1 Number of attachment points: 1 @@ -337,7 +337,7 @@ $END CTAB $END RGP $END MOL -CC(CC%91)CC%92.[*:1]%92%91 |$;;;;;;_R1$,RG:_R1={C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|}| +CC(CC%91)CC%92.[*:1]%92%91 |$;;;;;;_R1$,RG:_R1={C** |$;_AP1;_AP2$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -458,7 +458,7 @@ $END MOL *** Testing deco *** C1C2CC3CC1C23 C1CCCCC1 -C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C%91%92%93.[*:1]%91.[*:2]%92.[*:3]%93 |$;_AP1;_AP2;_AP3$|}| +C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C*** |$;_AP1;_AP2;_AP3$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -861,7 +861,7 @@ M END *** Testing deco *** C1C2CC3CC1C1C2C31 C1C2CC3CC1C23 -C%91C1C%92C%93C%94C%95C1.[*:1]%91%93%95.[*:2]%94%92 |$;;;;;;;_R1;_R2$,RG:_R1={C%91C%92%93.[*:3]%91.[*:1]%92.[*:2]%93 |$;;_AP3;_AP1;_AP2$|},| +C%91C1C%92C%93C%94C%95C1.[*:1]%91%93%95.[*:2]%94%92 |$;;;;;;;_R1;_R2$,RG:_R1={C%91C**.[*:3]%91 |$;;_AP3;_AP1;_AP2$|},| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -1338,7 +1338,7 @@ $END CTAB $END RGP $END MOL -C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C%91%92%93.[*:1]%91.[*:2]%92.[*:3]%93 |$;_AP1;_AP2;_AP3$|}| +C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C*** |$;_AP1;_AP2;_AP3$|}| Format: 2000 $MDL REV 1 0100000000 $MOL diff --git a/api/tests/integration/ref/basic/rsite.py.out b/api/tests/integration/ref/basic/rsite.py.out index 9647c7b9c7..553f79529f 100644 --- a/api/tests/integration/ref/basic/rsite.py.out +++ b/api/tests/integration/ref/basic/rsite.py.out @@ -210,7 +210,7 @@ $END MOL C%91O%92.[*:2]%92CO%92.[*:1]%92%91 |$;;_R2;;;_R1$,RG:_R1={C},{N},_R2={C},{N}| [*:1]C1C%91CCCC1.[*:2]%91 |$_R1;;;;;;;_R2$,RG:_R1={CCC},_R2={N},LOG={_R1:;;._R2:_R1;H;0,1}| -Cl%91.[*]%91(I)Br |RG:_R1={CCCC(CC%91)C%92.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},{CCCN(CC%91)C%92.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},LOG={_R1:;;1}| +Cl%91.[*]%91(I)Br |RG:_R1={CCCC(CC%91)C*.[*:1]%91 |$;;;;;;;_AP1;_AP2$|},{CCCN(CC%91)C*.[*:1]%91 |$;;;;;;;_AP1;_AP2$|},LOG={_R1:;;1}| $MDL REV 1 0100000000 $MOL $HDR diff --git a/api/tests/integration/ref/deco/deco_matches.py.out b/api/tests/integration/ref/deco/deco_matches.py.out index 91b9c3b0d5..b97a610727 100644 --- a/api/tests/integration/ref/deco/deco_matches.py.out +++ b/api/tests/integration/ref/deco/deco_matches.py.out @@ -2,7 +2,7 @@ should add correct disconnected match to the full scaffold********************** MATCH # 1 highlighted structure: CCCCOCCCCCNCCC |ha:0,1,2,3,4,7,8,9,10,11,hb:0,1,2,3,7,8,9,10| molecule with rgroups: -Smiles: CCCCO%91.C%92CCNC%93.[*:1]%92%91.[*:2]%93 |$;;;;;;;;;;_R1;_R2$,RG:_R1={C%91C%92.[*:2]%91.[*:1]%92 |$;;_AP2;_AP1$|},_R2={C%91C.[*:1]%91 |$;;_AP1$|}| +Smiles: CCCCO%91.C%92CCNC%93.[*:1]%92%91.[*:2]%93 |$;;;;;;;;;;_R1;_R2$,RG:_R1={C%91C*.[*:2]%91 |$;;_AP2;_AP1$|},_R2={C%91C.[*:1]%91 |$;;_AP1$|}| Format: auto $MDL REV 1 0100000000 $MOL @@ -92,7 +92,7 @@ M END MATCH # 2 highlighted structure: CCCCOCCCCCNCCC |ha:0,1,2,3,4,9,10,11,12,13,hb:0,1,2,3,9,10,11,12| molecule with rgroups: -Smiles: CCCCO%91.C%92NCCC.[*:1]%92%91 |$;;;;;;;;;;_R1$,RG:_R1={C%91CCC%92.[*:2]%91.[*:1]%92 |$;;;;_AP2;_AP1$|}| +Smiles: CCCCO%91.C%92NCCC.[*:1]%92%91 |$;;;;;;;;;;_R1$,RG:_R1={C%91CCC*.[*:2]%91 |$;;;;_AP2;_AP1$|}| Format: auto $MDL REV 1 0100000000 $MOL @@ -165,7 +165,7 @@ M END MATCH # 3 highlighted structure: CCCCOCCCCCNCCC |ha:4,5,6,7,8,9,10,11,12,13,hb:4,5,6,7,9,10,11,12| molecule with rgroups: -Smiles: O%91CCCC%92.C%93NCCC.[*:1]%91.[*:2]%93%92 |$;;;;;;;;;;_R1;_R2$,RG:_R1={CCCC%91.[*:1]%91 |$;;;;_AP1$|},| +Smiles: O%91CCCC%92.C%93NCCC.[*:1]%91.[*:2]%93%92 |$;;;;;;;;;;_R1;_R2$,RG:_R1={CCCC* |$;;;;_AP1$|},| Format: auto $MDL REV 1 0100000000 $MOL diff --git a/api/tests/integration/ref/deco/deco_sdf.py.out b/api/tests/integration/ref/deco/deco_sdf.py.out index c3741f8caf..041435bd4a 100644 --- a/api/tests/integration/ref/deco/deco_sdf.py.out +++ b/api/tests/integration/ref/deco/deco_sdf.py.out @@ -2,47 +2,47 @@ caught Scaffold detection: scaffold detection exact searching max iteration limi scaffold: N1(C(SCC1C(=O)NC)C)C(C)=O full scaffold: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:3]%91.[*:4]%92.[*:5]%93 |$;;;;;;;;;;;;;_R1;_R2;_R3;_R4;_R5$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,37,hb:0,1,2,3,4,5,6,7,8,13,20,21,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:3]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R3;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:3]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R3;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R4={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #4 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,28,hb:0,1,2,3,4,5,6,7,8,17,26,27,31| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -62,83 +62,83 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,21,22,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R4={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #4 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,31,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R4={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #4 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,29,hb:0,1,2,3,4,5,6,7,8,11,18,19,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #4 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,24,hb:0,1,2,3,4,5,6,7,8,12,21,22,26| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:4]%91.[*:3]%92.[*:5]%93 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:4]%91.[*:3]%92.[*:5]%93 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,27,hb:0,1,2,3,4,5,6,7,8,15,22,23,28| @@ -151,30 +151,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,23,hb:0,1,2,3,4,5,6,7,8,12,19,20,25| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,45,hb:0,1,2,3,4,5,6,7,8,23,30,31,50| @@ -187,57 +187,57 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,31,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,33,hb:0,1,2,3,4,5,6,7,8,15,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,29,hb:0,1,2,3,4,5,6,7,8,11,20,21,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,35,hb:0,1,2,3,4,5,6,7,8,12,21,22,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,34,hb:0,1,2,3,4,5,6,7,8,17,24,25,36| @@ -250,34 +250,34 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,31,hb:0,1,2,3,4,5,6,7,8,16,23,24,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,34,hb:0,1,2,3,4,5,6,7,8,11,18,19,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -288,21 +288,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,32,hb:0,1,2,3,4,5,6,7,8,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -317,16 +317,16 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,18,19,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,26,hb:0,1,2,3,4,5,6,7,8,13,22,23,28| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -335,41 +335,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,37,hb:0,1,2,3,4,5,6,7,8,23,30,31,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,33,hb:0,1,2,3,4,5,6,7,8,16,25,26,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,39| @@ -382,10 +382,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -400,23 +400,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,23,hb:0,1,2,3,4,5,6,7,8,12,19,20,24| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,26,27,37| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -436,50 +436,50 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,27,hb:0,1,2,3,4,5,6,7,8,11,18,19,29| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,39,hb:0,1,2,3,4,5,6,7,8,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,36,hb:0,1,2,3,4,5,6,7,8,13,20,21,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,31,hb:0,1,2,3,4,5,6,7,8,15,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,27,hb:0,1,2,3,4,5,6,7,8,15,24,25,30| @@ -492,106 +492,106 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,32,hb:0,1,2,3,4,5,6,7,8,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,45| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,27,hb:0,1,2,3,4,5,6,7,8,11,18,19,29| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,33,hb:0,1,2,3,4,5,6,7,8,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,34,hb:0,1,2,3,4,5,6,7,8,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,32,hb:0,1,2,3,4,5,6,7,8,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,23,24,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,30,31,47| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -602,49 +602,49 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,35,hb:0,1,2,3,4,5,6,7,8,11,20,21,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,43| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -655,46 +655,46 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,33,hb:0,1,2,3,4,5,6,7,8,23,30,31,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,32,hb:0,1,2,3,4,5,6,7,8,23,30,31,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,32,33,46| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -709,45 +709,45 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,23,hb:0,1,2,3,4,5,6,7,8,11,18,19,24| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,26,27,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,11,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -758,21 +758,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,32,hb:0,1,2,3,4,5,6,7,8,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,24,25,41| @@ -785,14 +785,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,22,hb:0,1,2,3,4,5,6,7,8,11,18,19,23| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,32,hb:0,1,2,3,4,5,6,7,8,15,24,25,36| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -812,45 +812,45 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,36,hb:0,1,2,3,4,5,6,7,8,12,21,22,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,37,hb:0,1,2,3,4,5,6,7,8,13,20,21,40| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -861,18 +861,18 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,42| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -883,10 +883,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -901,12 +901,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,40,hb:0,1,2,3,4,5,6,7,8,17,24,25,44| @@ -919,79 +919,79 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,25,26,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,38,hb:0,1,2,3,4,5,6,7,8,23,32,33,43| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,30,hb:0,1,2,3,4,5,6,7,8,12,21,22,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,27,hb:0,1,2,3,4,5,6,7,8,16,23,24,28| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -1006,61 +1006,61 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,25,26,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,32,hb:0,1,2,3,4,5,6,7,8,16,25,26,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,26,27,41| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1071,7 +1071,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -1080,27 +1080,27 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,11,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,31,hb:0,1,2,3,4,5,6,7,8,13,22,23,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -1109,7 +1109,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,34,hb:0,1,2,3,4,5,6,7,8,17,26,27,38| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1120,23 +1120,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,24,hb:0,1,2,3,4,5,6,7,8,11,18,19,24| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,34,hb:0,1,2,3,4,5,6,7,8,23,32,33,38| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1156,10 +1156,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,30,hb:0,1,2,3,4,5,6,7,8,15,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 @@ -1174,60 +1174,60 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,31,hb:0,1,2,3,4,5,6,7,8,15,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,47| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,35,hb:0,1,2,3,4,5,6,7,8,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,19,20,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,21,22,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -1236,9 +1236,9 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -1247,121 +1247,121 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,34,hb:0,1,2,3,4,5,6,7,8,12,19,20,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,30,hb:0,1,2,3,4,5,6,7,8,11,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,31,hb:0,1,2,3,4,5,6,7,8,16,23,24,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,29,hb:0,1,2,3,4,5,6,7,8,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,30,hb:0,1,2,3,4,5,6,7,8,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,31,hb:0,1,2,3,4,5,6,7,8,13,20,21,32| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1372,7 +1372,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -1381,160 +1381,160 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,33,hb:0,1,2,3,4,5,6,7,8,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,18,19,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,21,22,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,47| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,23,hb:0,1,2,3,4,5,6,7,8,12,19,20,24| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,32,hb:0,1,2,3,4,5,6,7,8,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -1549,21 +1549,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,29,hb:0,1,2,3,4,5,6,7,8,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,40| @@ -1576,67 +1576,67 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,11,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,24,hb:0,1,2,3,4,5,6,7,8,12,19,20,24| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,25,hb:0,1,2,3,4,5,6,7,8,13,20,21,26| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,25,26,42| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,21,22,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,26,27,41| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1647,29 +1647,29 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,33,hb:0,1,2,3,4,5,6,7,8,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -1678,7 +1678,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,43| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1689,49 +1689,49 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,35,hb:0,1,2,3,4,5,6,7,8,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,35,hb:0,1,2,3,4,5,6,7,8,12,19,20,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,42,hb:0,1,2,3,4,5,6,7,8,23,32,33,47| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1751,45 +1751,45 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,31,hb:0,1,2,3,4,5,6,7,8,15,22,23,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,22,23,37| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1809,10 +1809,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -1827,10 +1827,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,25,hb:0,1,2,3,4,5,6,7,8,15,22,23,27| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 @@ -1845,34 +1845,34 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,24,hb:0,1,2,3,4,5,6,7,8,12,19,20,25| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,46| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,25,hb:0,1,2,3,4,5,6,7,8,13,20,21,25| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -1881,12 +1881,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,39,hb:0,1,2,3,4,5,6,7,8,17,24,25,44| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -1901,27 +1901,27 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,33,hb:0,1,2,3,4,5,6,7,8,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,40| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1932,7 +1932,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,31,hb:0,1,2,3,4,5,6,7,8,13,20,21,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -1941,42 +1941,42 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,29,hb:0,1,2,3,4,5,6,7,8,12,21,22,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,45,hb:0,1,2,3,4,5,6,7,8,23,32,33,52| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -1996,14 +1996,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,43| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2014,14 +2014,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,39,hb:0,1,2,3,4,5,6,7,8,16,25,26,45| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,22,23,38| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2041,52 +2041,52 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,32,hb:0,1,2,3,4,5,6,7,8,16,25,26,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,37| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2097,41 +2097,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,24,hb:0,1,2,3,4,5,6,7,8,12,21,22,27| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,23,hb:0,1,2,3,4,5,6,7,8,11,18,19,23| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,24,25,40| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2142,81 +2142,81 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,28,hb:0,1,2,3,4,5,6,7,8,16,25,26,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,28,hb:0,1,2,3,4,5,6,7,8,17,24,25,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,35,hb:0,1,2,3,4,5,6,7,8,11,18,19,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,27,hb:0,1,2,3,4,5,6,7,8,16,25,26,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,40,hb:0,1,2,3,4,5,6,7,8,17,24,25,44| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2227,14 +2227,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,45| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2245,25 +2245,25 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,26,hb:0,1,2,3,4,5,6,7,8,13,20,21,26| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -2272,7 +2272,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,40,hb:0,1,2,3,4,5,6,7,8,17,26,27,46| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2283,14 +2283,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,34,hb:0,1,2,3,4,5,6,7,8,17,26,27,38| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2301,23 +2301,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2337,14 +2337,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,32,hb:0,1,2,3,4,5,6,7,8,16,23,24,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,32,hb:0,1,2,3,4,5,6,7,8,15,22,23,34| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2364,12 +2364,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,34,hb:0,1,2,3,4,5,6,7,8,23,30,31,36| @@ -2391,14 +2391,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,18,19,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,31,hb:0,1,2,3,4,5,6,7,8,13,22,23,34| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2409,79 +2409,79 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,38,hb:0,1,2,3,4,5,6,7,8,16,23,24,43| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,11,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,32,hb:0,1,2,3,4,5,6,7,8,16,23,24,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,28,hb:0,1,2,3,4,5,6,7,8,17,24,25,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,25,26,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,30,31,46| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2492,14 +2492,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,33,hb:0,1,2,3,4,5,6,7,8,16,23,24,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,41| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2510,27 +2510,27 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,28,hb:0,1,2,3,4,5,6,7,8,17,24,25,29| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2541,52 +2541,52 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,29,hb:0,1,2,3,4,5,6,7,8,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,41| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2606,47 +2606,47 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,29,hb:0,1,2,3,4,5,6,7,8,12,21,22,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,40,hb:0,1,2,3,4,5,6,7,8,23,30,31,45| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -2655,7 +2655,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,26,hb:0,1,2,3,4,5,6,7,8,13,20,21,26| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2666,23 +2666,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,34,hb:0,1,2,3,4,5,6,7,8,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,43| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2693,27 +2693,27 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,29,hb:0,1,2,3,4,5,6,7,8,12,21,22,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,25,hb:0,1,2,3,4,5,6,7,8,13,20,21,25| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2733,23 +2733,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,25,26,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,38,hb:0,1,2,3,4,5,6,7,8,15,22,23,42| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2760,16 +2760,16 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,24,hb:0,1,2,3,4,5,6,7,8,13,20,21,25| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,22,23,39| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2780,20 +2780,20 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -2802,27 +2802,27 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,26,27,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,28,hb:0,1,2,3,4,5,6,7,8,16,23,24,29| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -2831,27 +2831,27 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,26,hb:0,1,2,3,4,5,6,7,8,16,23,24,28| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,40,hb:0,1,2,3,4,5,6,7,8,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -2860,7 +2860,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2871,7 +2871,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,25,hb:0,1,2,3,4,5,6,7,8,13,22,23,27| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -2880,12 +2880,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -2900,58 +2900,58 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,36,hb:0,1,2,3,4,5,6,7,8,16,25,26,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,34,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,11,18,19,29| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,37| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2962,23 +2962,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,39,hb:0,1,2,3,4,5,6,7,8,17,24,25,44| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,27,hb:0,1,2,3,4,5,6,7,8,16,23,24,29| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,32,33,49| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -2989,45 +2989,45 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,33,hb:0,1,2,3,4,5,6,7,8,23,32,33,37| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -3038,56 +3038,56 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,26,hb:0,1,2,3,4,5,6,7,8,15,22,23,28| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,37,hb:0,1,2,3,4,5,6,7,8,15,22,23,42| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,22,23,37| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -3098,43 +3098,43 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,32,33,47| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,23,hb:0,1,2,3,4,5,6,7,8,11,20,21,25| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -3143,142 +3143,142 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,34,hb:0,1,2,3,4,5,6,7,8,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,27,hb:0,1,2,3,4,5,6,7,8,17,24,25,29| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,31,hb:0,1,2,3,4,5,6,7,8,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,45| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,40,hb:0,1,2,3,4,5,6,7,8,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,21,22,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,24,hb:0,1,2,3,4,5,6,7,8,12,19,20,25| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,37,hb:0,1,2,3,4,5,6,7,8,13,22,23,42| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -3287,114 +3287,114 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,45| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,25,26,42| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,24,hb:0,1,2,3,4,5,6,7,8,13,20,21,25| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,33,hb:0,1,2,3,4,5,6,7,8,23,30,31,35| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -3414,165 +3414,165 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,27,hb:0,1,2,3,4,5,6,7,8,17,24,25,29| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,32,hb:0,1,2,3,4,5,6,7,8,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,36,hb:0,1,2,3,4,5,6,7,8,13,20,21,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,34,hb:0,1,2,3,4,5,6,7,8,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,40,hb:0,1,2,3,4,5,6,7,8,23,32,33,46| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,40,hb:0,1,2,3,4,5,6,7,8,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,23,hb:0,1,2,3,4,5,6,7,8,12,21,22,26| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,29,hb:0,1,2,3,4,5,6,7,8,17,26,27,32| @@ -3585,36 +3585,36 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,28,hb:0,1,2,3,4,5,6,7,8,11,18,19,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,34,hb:0,1,2,3,4,5,6,7,8,16,25,26,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| @@ -3623,7 +3623,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,41| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -3634,10 +3634,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -3661,67 +3661,67 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,25,hb:0,1,2,3,4,5,6,7,8,12,19,20,25| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,26,hb:0,1,2,3,4,5,6,7,8,13,22,23,28| @@ -3743,63 +3743,63 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,44,hb:0,1,2,3,4,5,6,7,8,23,30,31,50| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,38,hb:0,1,2,3,4,5,6,7,8,23,30,31,42| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,36,hb:0,1,2,3,4,5,6,7,8,12,19,20,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,39,hb:0,1,2,3,4,5,6,7,8,16,23,24,43| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,23,24,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,41| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -3819,14 +3819,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,33,hb:0,1,2,3,4,5,6,7,8,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,35| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -3837,16 +3837,16 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,26,hb:0,1,2,3,4,5,6,7,8,15,22,23,27| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -3866,83 +3866,83 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,24,hb:0,1,2,3,4,5,6,7,8,11,20,21,26| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,20,21,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,21,22,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,32,33,46| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,11,18,19,29| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,34,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,29,hb:0,1,2,3,4,5,6,7,8,17,26,27,32| @@ -3955,14 +3955,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,31| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -3973,50 +3973,50 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,30,hb:0,1,2,3,4,5,6,7,8,15,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,23,24,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,25,hb:0,1,2,3,4,5,6,7,8,13,20,21,26| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,38,hb:0,1,2,3,4,5,6,7,8,23,30,31,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,34,hb:0,1,2,3,4,5,6,7,8,17,24,25,36| @@ -4029,32 +4029,32 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,22,hb:0,1,2,3,4,5,6,7,8,12,19,20,24| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,31,hb:0,1,2,3,4,5,6,7,8,15,24,25,35| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -4074,14 +4074,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,39,hb:0,1,2,3,4,5,6,7,8,23,30,31,42| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -4101,108 +4101,108 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,29,hb:0,1,2,3,4,5,6,7,8,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,29,hb:0,1,2,3,4,5,6,7,8,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,30,hb:0,1,2,3,4,5,6,7,8,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={CC* |$;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,32,hb:0,1,2,3,4,5,6,7,8,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,35,hb:0,1,2,3,4,5,6,7,8,15,24,25,39| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -4213,25 +4213,25 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,36,hb:0,1,2,3,4,5,6,7,8,16,25,26,40| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,32,hb:0,1,2,3,4,5,6,7,8,16,23,24,34| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| + fragment #0: C(C%91C)CCC*.[*:1]%91 |$;;;;;;_AP1;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,38| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| @@ -4240,7 +4240,7 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #4 fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,39| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -4251,58 +4251,58 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,27,hb:0,1,2,3,4,5,6,7,8,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,35,hb:0,1,2,3,4,5,6,7,8,12,19,20,39| -decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,37,hb:0,1,2,3,4,5,6,7,8,23,30,31,41| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,25,hb:0,1,2,3,4,5,6,7,8,12,21,22,27| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,24,25,41| decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC @@ -4313,14 +4313,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #5 fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,27,hb:0,1,2,3,4,5,6,7,8,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R5={C%91C*.[*:1]%91 |$;;_AP1;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$| + fragment #0: C%91C*.[*:1]%91 |$;;_AP1;_AP1$| scaffold: N1(C(SCC1C(=O)N)C)C(C)=O full scaffold: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,37,hb:0,1,2,3,4,5,6,7,13,20,21,40| @@ -4333,30 +4333,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,28,hb:0,1,2,3,4,5,6,7,17,26,27,31| @@ -4378,50 +4378,50 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,12,21,22,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,31,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,30,hb:0,1,2,3,4,5,6,7,13,20,21,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,29,hb:0,1,2,3,4,5,6,7,11,18,19,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,24,hb:0,1,2,3,4,5,6,7,12,21,22,26| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -4432,37 +4432,37 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,27,hb:0,1,2,3,4,5,6,7,15,22,23,28| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,23,hb:0,1,2,3,4,5,6,7,12,19,20,25| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 @@ -4477,12 +4477,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,28,29,45,hb:0,1,2,3,4,5,6,7,23,30,31,50| @@ -4495,41 +4495,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,31,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,33,hb:0,1,2,3,4,5,6,7,15,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,29,hb:0,1,2,3,4,5,6,7,11,20,21,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,35,hb:0,1,2,3,4,5,6,7,12,21,22,41| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -4540,12 +4540,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,32,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,34,hb:0,1,2,3,4,5,6,7,17,24,25,36| @@ -4558,55 +4558,55 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,33,hb:0,1,2,3,4,5,6,7,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,15,21,22,31,hb:0,1,2,3,4,5,6,7,16,23,24,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,17,18,34,hb:0,1,2,3,4,5,6,7,11,18,19,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,32,hb:0,1,2,3,4,5,6,7,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,33,hb:0,1,2,3,4,5,6,7,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -4621,14 +4621,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,18,19,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,26,hb:0,1,2,3,4,5,6,7,13,22,23,28| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -4639,21 +4639,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,27,28,37,hb:0,1,2,3,4,5,6,7,23,30,31,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,33,hb:0,1,2,3,4,5,6,7,16,25,26,37| @@ -4666,12 +4666,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,22,23,39| @@ -4684,32 +4684,32 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,33,hb:0,1,2,3,4,5,6,7,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,31,hb:0,1,2,3,4,5,6,7,15,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,31,hb:0,1,2,3,4,5,6,7,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,23,hb:0,1,2,3,4,5,6,7,12,19,20,24| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -4720,14 +4720,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,26,27,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,42,hb:0,1,2,3,4,5,6,7,23,32,33,47| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -4738,140 +4738,140 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,27,hb:0,1,2,3,4,5,6,7,11,18,19,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,33,hb:0,1,2,3,4,5,6,7,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,21,27,28,39,hb:0,1,2,3,4,5,6,7,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,19,20,36,hb:0,1,2,3,4,5,6,7,13,20,21,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,31,hb:0,1,2,3,4,5,6,7,15,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,27,hb:0,1,2,3,4,5,6,7,15,24,25,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,14,20,21,32,hb:0,1,2,3,4,5,6,7,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,21,27,28,41,hb:0,1,2,3,4,5,6,7,23,30,31,45| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,27,hb:0,1,2,3,4,5,6,7,11,18,19,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,14,20,21,33,hb:0,1,2,3,4,5,6,7,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,15,21,22,34,hb:0,1,2,3,4,5,6,7,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,36,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,32,hb:0,1,2,3,4,5,6,7,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,36| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -4900,64 +4900,64 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,21,22,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,35,hb:0,1,2,3,4,5,6,7,11,20,21,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,29,hb:0,1,2,3,4,5,6,7,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,43| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,21,27,28,33,hb:0,1,2,3,4,5,6,7,23,30,31,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,21,27,28,32,hb:0,1,2,3,4,5,6,7,23,30,31,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 @@ -4972,23 +4972,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,32,33,46| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,42| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -4999,32 +4999,32 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,23,hb:0,1,2,3,4,5,6,7,11,18,19,24| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,26,27,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,11,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,33,hb:0,1,2,3,4,5,6,7,12,21,22,36| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -5044,64 +5044,64 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,32,hb:0,1,2,3,4,5,6,7,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,22,hb:0,1,2,3,4,5,6,7,11,18,19,23| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,32,hb:0,1,2,3,4,5,6,7,15,24,25,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,12,19,20,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -5143,32 +5143,32 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,42| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,14,20,21,35,hb:0,1,2,3,4,5,6,7,15,22,23,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,32,33,49| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -5179,12 +5179,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,40,hb:0,1,2,3,4,5,6,7,17,24,25,44| @@ -5206,21 +5206,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,38,hb:0,1,2,3,4,5,6,7,23,32,33,43| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,30,hb:0,1,2,3,4,5,6,7,12,21,22,33| @@ -5233,12 +5233,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,32,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,27,hb:0,1,2,3,4,5,6,7,16,23,24,28| @@ -5251,23 +5251,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,20,21,35,hb:0,1,2,3,4,5,6,7,15,22,23,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,25,hb:0,1,2,3,4,5,6,7,13,22,23,27| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -5278,68 +5278,68 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,25,26,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,21,22,36,hb:0,1,2,3,4,5,6,7,16,23,24,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,32,hb:0,1,2,3,4,5,6,7,16,25,26,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,26,27,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,20,21,35| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -5350,21 +5350,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,11,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,29,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,31,hb:0,1,2,3,4,5,6,7,13,22,23,34| @@ -5386,21 +5386,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,24,hb:0,1,2,3,4,5,6,7,11,18,19,24| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,34,hb:0,1,2,3,4,5,6,7,23,32,33,38| @@ -5413,23 +5413,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,40,hb:0,1,2,3,4,5,6,7,17,26,27,46| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,14,20,21,30,hb:0,1,2,3,4,5,6,7,15,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,29,hb:0,1,2,3,4,5,6,7,17,24,25,30| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -5440,30 +5440,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,31,hb:0,1,2,3,4,5,6,7,15,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,27,28,42,hb:0,1,2,3,4,5,6,7,23,30,31,47| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,35,hb:0,1,2,3,4,5,6,7,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,19,20,35| @@ -5503,84 +5503,84 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,17,18,34,hb:0,1,2,3,4,5,6,7,12,19,20,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,20,21,35,hb:0,1,2,3,4,5,6,7,15,22,23,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,30,hb:0,1,2,3,4,5,6,7,11,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,21,22,31,hb:0,1,2,3,4,5,6,7,16,23,24,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,31,hb:0,1,2,3,4,5,6,7,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,33,hb:0,1,2,3,4,5,6,7,12,21,22,36| @@ -5593,21 +5593,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,29,hb:0,1,2,3,4,5,6,7,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,30,hb:0,1,2,3,4,5,6,7,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,31,hb:0,1,2,3,4,5,6,7,13,20,21,32| @@ -5629,154 +5629,154 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,14,20,21,33,hb:0,1,2,3,4,5,6,7,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,18,19,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,21,22,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,14,20,21,34,hb:0,1,2,3,4,5,6,7,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,27,28,42,hb:0,1,2,3,4,5,6,7,23,30,31,47| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,14,20,21,34,hb:0,1,2,3,4,5,6,7,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,12,18,19,23,hb:0,1,2,3,4,5,6,7,12,19,20,24| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,32,hb:0,1,2,3,4,5,6,7,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,15,21,22,35,hb:0,1,2,3,4,5,6,7,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -5791,23 +5791,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,29,hb:0,1,2,3,4,5,6,7,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,40| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -5818,19 +5818,19 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,11,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -5845,10 +5845,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,25,hb:0,1,2,3,4,5,6,7,13,20,21,26| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 @@ -5872,28 +5872,28 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,26,27,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,14,20,21,33,hb:0,1,2,3,4,5,6,7,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,12,18,19,32,hb:0,1,2,3,4,5,6,7,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -5917,37 +5917,37 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,35,hb:0,1,2,3,4,5,6,7,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,12,18,19,35,hb:0,1,2,3,4,5,6,7,12,19,20,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,12,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -5971,39 +5971,39 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,35,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,14,20,21,31,hb:0,1,2,3,4,5,6,7,15,22,23,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,18,19,28,hb:0,1,2,3,4,5,6,7,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,22,23,37| @@ -6025,32 +6025,32 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,36,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,35,hb:0,1,2,3,4,5,6,7,15,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,14,20,21,25,hb:0,1,2,3,4,5,6,7,15,22,23,27| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,26,27,37| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6079,10 +6079,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,21,27,28,42,hb:0,1,2,3,4,5,6,7,23,30,31,46| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -6097,10 +6097,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,22,23,39,hb:0,1,2,3,4,5,6,7,17,24,25,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -6115,32 +6115,32 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,33,hb:0,1,2,3,4,5,6,7,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,31,hb:0,1,2,3,4,5,6,7,13,20,21,32| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6151,28 +6151,28 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,11,18,19,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,29,hb:0,1,2,3,4,5,6,7,12,21,22,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,12,18,19,28,hb:0,1,2,3,4,5,6,7,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 @@ -6196,23 +6196,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,43| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,22,23,39,hb:0,1,2,3,4,5,6,7,16,25,26,45| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6223,14 +6223,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,22,23,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,24,25,35| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6241,30 +6241,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,32,hb:0,1,2,3,4,5,6,7,16,25,26,36| @@ -6277,23 +6277,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,35,hb:0,1,2,3,4,5,6,7,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,24,hb:0,1,2,3,4,5,6,7,12,21,22,27| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6304,19 +6304,19 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,23,hb:0,1,2,3,4,5,6,7,11,18,19,23| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,30,hb:0,1,2,3,4,5,6,7,13,20,21,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 @@ -6331,41 +6331,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,24,25,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,11,18,19,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,28,hb:0,1,2,3,4,5,6,7,16,25,26,31| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6376,23 +6376,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,28,hb:0,1,2,3,4,5,6,7,17,24,25,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,35,hb:0,1,2,3,4,5,6,7,11,18,19,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,33,hb:0,1,2,3,4,5,6,7,12,19,20,34| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6412,19 +6412,19 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,40,hb:0,1,2,3,4,5,6,7,17,24,25,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,31,hb:0,1,2,3,4,5,6,7,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -6439,19 +6439,19 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -6484,14 +6484,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,34,hb:0,1,2,3,4,5,6,7,17,26,27,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,12,21,22,36| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6502,14 +6502,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,24,25,39| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6520,32 +6520,32 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,35,hb:0,1,2,3,4,5,6,7,15,22,23,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,15,21,22,32,hb:0,1,2,3,4,5,6,7,16,23,24,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,32,hb:0,1,2,3,4,5,6,7,15,22,23,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,26,27,41| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6556,12 +6556,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,34,hb:0,1,2,3,4,5,6,7,23,30,31,36| @@ -6583,14 +6583,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,18,19,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,31,hb:0,1,2,3,4,5,6,7,13,22,23,34| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6601,41 +6601,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,21,22,36,hb:0,1,2,3,4,5,6,7,16,23,24,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,21,22,38,hb:0,1,2,3,4,5,6,7,16,23,24,43| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,11,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,32,hb:0,1,2,3,4,5,6,7,16,23,24,34| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -6646,30 +6646,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,28,hb:0,1,2,3,4,5,6,7,17,24,25,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,25,26,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,30,31,46| @@ -6691,82 +6691,82 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,33,hb:0,1,2,3,4,5,6,7,17,24,25,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,28,hb:0,1,2,3,4,5,6,7,17,24,25,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,29,hb:0,1,2,3,4,5,6,7,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,28,hb:0,1,2,3,4,5,6,7,12,19,20,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 @@ -6781,21 +6781,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,21,22,38,hb:0,1,2,3,4,5,6,7,15,24,25,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,35,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,29,hb:0,1,2,3,4,5,6,7,12,21,22,32| @@ -6817,12 +6817,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,21,27,28,40,hb:0,1,2,3,4,5,6,7,23,30,31,45| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,20,21,31| @@ -6844,21 +6844,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,11,18,19,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,15,21,22,34,hb:0,1,2,3,4,5,6,7,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,43| @@ -6907,55 +6907,55 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,25,26,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,21,22,38,hb:0,1,2,3,4,5,6,7,15,22,23,42| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,24,hb:0,1,2,3,4,5,6,7,13,20,21,25| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,22,23,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,12,18,19,29,hb:0,1,2,3,4,5,6,7,12,19,20,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 @@ -6970,12 +6970,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,26,27,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,28,hb:0,1,2,3,4,5,6,7,16,23,24,29| @@ -6997,21 +6997,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,15,21,22,26,hb:0,1,2,3,4,5,6,7,16,23,24,28| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,40,hb:0,1,2,3,4,5,6,7,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,20,21,35| @@ -7024,14 +7024,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,25,hb:0,1,2,3,4,5,6,7,13,22,23,27| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7042,23 +7042,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,22,23,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,36,hb:0,1,2,3,4,5,6,7,16,25,26,40| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7069,41 +7069,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,34,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,12,18,19,32,hb:0,1,2,3,4,5,6,7,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,12,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,11,18,19,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,37| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7114,19 +7114,19 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,22,23,39,hb:0,1,2,3,4,5,6,7,17,24,25,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,15,21,22,27,hb:0,1,2,3,4,5,6,7,16,23,24,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 @@ -7141,39 +7141,39 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,36,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,33,hb:0,1,2,3,4,5,6,7,23,32,33,37| @@ -7186,12 +7186,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,33,hb:0,1,2,3,4,5,6,7,12,19,20,34| @@ -7204,30 +7204,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,14,20,21,26,hb:0,1,2,3,4,5,6,7,15,22,23,28| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,20,21,37,hb:0,1,2,3,4,5,6,7,15,22,23,42| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,22,23,37| @@ -7240,39 +7240,39 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,32,33,47| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,23,hb:0,1,2,3,4,5,6,7,11,20,21,25| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,37| @@ -7285,12 +7285,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,15,21,22,34,hb:0,1,2,3,4,5,6,7,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,35| @@ -7303,48 +7303,48 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,27,hb:0,1,2,3,4,5,6,7,17,24,25,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,31,hb:0,1,2,3,4,5,6,7,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,31,hb:0,1,2,3,4,5,6,7,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,30,31,45| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,21,27,28,40,hb:0,1,2,3,4,5,6,7,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,12,21,22,32| @@ -7357,48 +7357,48 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,12,18,19,24,hb:0,1,2,3,4,5,6,7,12,19,20,25| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,31,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,37,hb:0,1,2,3,4,5,6,7,13,22,23,42| @@ -7411,28 +7411,28 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,21,27,28,41,hb:0,1,2,3,4,5,6,7,23,30,31,45| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,36,hb:0,1,2,3,4,5,6,7,17,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -7447,66 +7447,66 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,24,hb:0,1,2,3,4,5,6,7,13,20,21,25| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,12,18,19,30,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,33,hb:0,1,2,3,4,5,6,7,23,30,31,35| @@ -7528,102 +7528,102 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,27,hb:0,1,2,3,4,5,6,7,17,24,25,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,12,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,32,hb:0,1,2,3,4,5,6,7,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,19,20,36,hb:0,1,2,3,4,5,6,7,13,20,21,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,34,hb:0,1,2,3,4,5,6,7,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,40,hb:0,1,2,3,4,5,6,7,23,32,33,46| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,21,27,28,40,hb:0,1,2,3,4,5,6,7,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,23,hb:0,1,2,3,4,5,6,7,12,21,22,26| @@ -7636,10 +7636,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -7663,14 +7663,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,29,hb:0,1,2,3,4,5,6,7,17,26,27,32| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7681,30 +7681,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,28,hb:0,1,2,3,4,5,6,7,11,18,19,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,34,hb:0,1,2,3,4,5,6,7,16,25,26,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,37| @@ -7726,14 +7726,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,37,hb:0,1,2,3,4,5,6,7,13,22,23,42| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7744,48 +7744,48 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,26,hb:0,1,2,3,4,5,6,7,15,24,25,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,40| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,33,hb:0,1,2,3,4,5,6,7,17,24,25,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,12,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1c2c(ccc1)[n]cc([n]2)S* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,25,hb:0,1,2,3,4,5,6,7,12,19,20,25| @@ -7798,14 +7798,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,26,hb:0,1,2,3,4,5,6,7,13,22,23,28| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7825,10 +7825,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,27,28,44,hb:0,1,2,3,4,5,6,7,23,30,31,50| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -7843,10 +7843,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,21,27,28,38,hb:0,1,2,3,4,5,6,7,23,30,31,42| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 @@ -7879,14 +7879,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,22,23,33| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7897,12 +7897,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,15,21,22,33,hb:0,1,2,3,4,5,6,7,16,23,24,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,20,21,35| @@ -7915,23 +7915,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,26,hb:0,1,2,3,4,5,6,7,15,22,23,27| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,30,31,47| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7942,23 +7942,23 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,24,hb:0,1,2,3,4,5,6,7,11,20,21,26| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,20,21,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,21,22,37| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -7969,21 +7969,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,30,31,44| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,32,33,46| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,19,20,36| @@ -7996,41 +7996,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,11,18,19,29| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,34,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,29,hb:0,1,2,3,4,5,6,7,17,26,27,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,20,21,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,20,21,31| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -8041,21 +8041,21 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,20,21,30,hb:0,1,2,3,4,5,6,7,15,22,23,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: c1cc(ccc1Cl)SCCC* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,22,23,37,hb:0,1,2,3,4,5,6,7,16,23,24,40| @@ -8068,82 +8068,82 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,25,hb:0,1,2,3,4,5,6,7,13,20,21,26| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,38,hb:0,1,2,3,4,5,6,7,23,30,31,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,34,hb:0,1,2,3,4,5,6,7,17,24,25,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,22,hb:0,1,2,3,4,5,6,7,12,19,20,24| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,11,18,19,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,31,hb:0,1,2,3,4,5,6,7,15,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,28,hb:0,1,2,3,4,5,6,7,17,26,27,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,15,21,22,35,hb:0,1,2,3,4,5,6,7,16,23,24,38| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -8158,14 +8158,14 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,29,hb:0,1,2,3,4,5,6,7,17,24,25,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,21,22,38| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -8185,95 +8185,95 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,15,21,22,36,hb:0,1,2,3,4,5,6,7,16,23,24,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,29,hb:0,1,2,3,4,5,6,7,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,29,hb:0,1,2,3,4,5,6,7,13,20,21,31| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,21,22,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$| + fragment #0: Fc1ccc(c(c1)F)C(=O)C* |$;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,37| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,30,hb:0,1,2,3,4,5,6,7,11,18,19,32| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={CCC* |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$| + fragment #0: CCC* |$;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,32,hb:0,1,2,3,4,5,6,7,17,24,25,35| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C* |$;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: C1(COCCN1C)C* |$;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,30,hb:0,1,2,3,4,5,6,7,12,19,20,33| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$| + fragment #0: c1ccc2c(c1)[s]c([n]2)S* |$;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,35,hb:0,1,2,3,4,5,6,7,15,24,25,39| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,36,hb:0,1,2,3,4,5,6,7,16,25,26,40| decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O @@ -8284,12 +8284,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,32,hb:0,1,2,3,4,5,6,7,16,23,24,34| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,22,23,38| @@ -8311,10 +8311,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,27,hb:0,1,2,3,4,5,6,7,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 @@ -8329,10 +8329,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,21,27,28,37,hb:0,1,2,3,4,5,6,7,23,30,31,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #3 @@ -8347,30 +8347,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,12,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,36| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,24,25,41| -decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C* |$;;;;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$| RGROUP #2 fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$| + fragment #0: o1c(ccc1)C* |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,27,hb:0,1,2,3,4,5,6,7,12,19,20,30| -decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC* |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O RGROUP #1 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #2 - fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$| + fragment #0: c1ccccc1CC* |$;;;;;;;;_AP1$| RGROUP #3 fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$| scaffold: CCN @@ -8421,14 +8421,14 @@ mapped scaffold: CCN RGROUP #3 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:28,29,30,hb:33,34| -decomposed molecule: C%91%92CN%93%94.[*:1]%91.[*:4]=%92.[*:3]%93.[*:5]%94 |$;;;_R1;_R4;_R3;_R5$,RG:_R1={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O%91.[*:1]%91 |$;_AP1$|},_R5={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:1]%91.[*:4]=%92.[*:3]%93.[*:5]%94 |$;;;_R1;_R4;_R3;_R5$,RG:_R1={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={O* |$;_AP1$|},_R5={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #1 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #5 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,12| @@ -8441,12 +8441,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,11| @@ -8459,12 +8459,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,11| @@ -8504,32 +8504,32 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(CC)C)=O |ha:21,22,23,hb:23,24| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(CC)C)=O |ha:17,18,19,hb:20,21| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:20,21| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -8553,12 +8553,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17| @@ -8616,32 +8616,32 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:21,22,23,hb:24,25| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17| @@ -8663,12 +8663,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,21,hb:0,23| @@ -8690,23 +8690,23 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17| @@ -8737,41 +8737,41 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:21,22,23,hb:23,24| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC=C)=O |ha:0,1,11,hb:0,12| @@ -8784,16 +8784,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:23,24,25,hb:27,28| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,21,hb:0,23| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -8804,39 +8804,39 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,14,hb:0,15| @@ -8849,52 +8849,52 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:21,22,23,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:17,18,19,hb:19,20| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13| @@ -8907,12 +8907,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,12| @@ -8925,21 +8925,21 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,12| @@ -9006,32 +9006,32 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:23,24,25,hb:27,28| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(CC)C)=O |ha:27,28,29,hb:31,32| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC=C)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,12| @@ -9053,12 +9053,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17| @@ -9071,16 +9071,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(CC)C)=O |ha:17,18,19,hb:19,20| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -9127,30 +9127,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:21,22,23,hb:25,26| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC=C)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,14,hb:0,15| @@ -9163,23 +9163,23 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:23,24,25,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,12,hb:0,12| @@ -9201,16 +9201,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:20,21| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -9239,12 +9239,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,21,hb:0,23| @@ -9284,12 +9284,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,21,hb:0,23| @@ -9338,12 +9338,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,13,hb:0,13| @@ -9365,12 +9365,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,15,hb:0,16| @@ -9392,12 +9392,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,15,hb:0,16| @@ -9428,23 +9428,23 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13| @@ -9466,16 +9466,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(CC)C)=O |ha:18,19,20,hb:19,20| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,12| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -9486,16 +9486,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:28,29,30,hb:33,34| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -9506,27 +9506,27 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(CC)C)=O |ha:23,24,25,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,14,hb:0,15| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -9537,12 +9537,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17| @@ -9564,25 +9564,25 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:19,20,21,hb:22,23| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -9593,28 +9593,28 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -9638,30 +9638,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:21,22| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13| @@ -9683,16 +9683,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:19,20,21,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,12| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -9721,12 +9721,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17| @@ -9739,12 +9739,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,11| @@ -9766,30 +9766,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:27,28,29,hb:31,32| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,12| @@ -9802,12 +9802,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13| @@ -9820,12 +9820,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13| @@ -9847,30 +9847,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,21,hb:0,23| @@ -9883,12 +9883,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17| @@ -9919,10 +9919,10 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:17,18,19,hb:20,21| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -9937,16 +9937,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(CC)C)=O |ha:19,20,21,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,15,hb:0,16| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -9975,28 +9975,28 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -10029,21 +10029,21 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,21,hb:0,23| @@ -10074,30 +10074,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13| @@ -10119,12 +10119,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,14,hb:0,15| @@ -10137,52 +10137,52 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC=C)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:23,24,25,hb:27,28| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(CC)C)=O |ha:18,19,20,hb:20,21| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:22,23| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC=C)=O |ha:0,1,13,hb:0,13| @@ -10195,12 +10195,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC=C)=O |ha:0,1,16,hb:0,17| @@ -10249,12 +10249,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,12,hb:0,12| @@ -10267,16 +10267,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:20,21| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,21,hb:0,23| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -10296,12 +10296,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17| @@ -10332,16 +10332,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:23,24,25,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,11| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -10352,41 +10352,41 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:22,23,24,hb:26,27| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,14,hb:0,15| @@ -10399,16 +10399,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:18,19,20,hb:22,23| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC=C)=O |ha:0,1,11,hb:0,11| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN @@ -10419,12 +10419,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,15,hb:0,16| @@ -10446,21 +10446,21 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,14,hb:0,15| @@ -10473,27 +10473,27 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:22,23,24,hb:26,27| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(CC)C)=O |ha:22,23,24,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,11| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -10531,12 +10531,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,21,hb:0,23| @@ -10549,34 +10549,34 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(CC)C)=O |ha:20,21,22,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -10641,12 +10641,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,14,hb:0,15| @@ -10677,30 +10677,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(CC)C)=O |ha:28,29,30,hb:31,32| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:21,22| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:19,20| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -10715,30 +10715,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:21,22,23,hb:24,25| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,11| @@ -10751,16 +10751,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:22,23,24,hb:24,25| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -10771,16 +10771,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(CC)C)=O |ha:22,23,24,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,15,hb:0,16| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -10809,21 +10809,21 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:23,24,25,hb:25,26| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,12,hb:0,12| @@ -10854,12 +10854,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,14,hb:0,15| @@ -10872,21 +10872,21 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:22,23,24,hb:25,26| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17| @@ -10917,16 +10917,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:19,20,21,hb:22,23| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,12| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -10937,59 +10937,59 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(CC)C)=O |ha:20,21,22,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:17,18,19,hb:19,20| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:23,24,25,hb:27,28| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -11004,16 +11004,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:19,20,21,hb:20,21| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,13,hb:0,13| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN @@ -11024,16 +11024,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:28,29,30,hb:31,32| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,15,hb:0,16| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -11062,12 +11062,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC=C)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,14,hb:0,15| @@ -11080,12 +11080,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13| @@ -11107,16 +11107,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(CC)C)=O |ha:22,23,24,hb:24,25| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -11127,12 +11127,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC=C)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,21,hb:0,23| @@ -11172,19 +11172,19 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:22,23,24,hb:25,26| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:21,22,23,hb:23,24| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -11199,43 +11199,43 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:19,20| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -11246,41 +11246,41 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(CC)C)=O |ha:21,22,23,hb:24,25| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:28,29,30,hb:33,34| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17| @@ -11338,32 +11338,32 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(CC)C)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13| @@ -11403,12 +11403,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13| @@ -11421,12 +11421,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,12| @@ -11439,12 +11439,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC=C)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,12,hb:0,12| @@ -11457,12 +11457,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,21,hb:0,23| @@ -11475,43 +11475,43 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:22,23| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(CC)C)=O |ha:18,19,20,hb:20,21| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,12,hb:0,12| @@ -11524,12 +11524,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,21,hb:0,23| @@ -11560,28 +11560,28 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:22,23,24,hb:26,27| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -11596,21 +11596,21 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,11| @@ -11623,12 +11623,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13| @@ -11641,12 +11641,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC=C)=O |ha:0,1,21,hb:0,23| @@ -11668,41 +11668,41 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC=C)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:22,23,24,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,15,hb:0,16| @@ -11742,30 +11742,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,11,hb:0,12| @@ -11778,10 +11778,10 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:19,20,21,hb:21,22| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -11796,10 +11796,10 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:19,20,21,hb:20,21| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -11814,23 +11814,23 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(CC)C)=O |ha:23,24,25,hb:27,28| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,11| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13| @@ -11852,30 +11852,30 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:21,22| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:23,24,25,hb:25,26| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13| @@ -11915,34 +11915,34 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,12,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(CC)C)=O |ha:19,20,21,hb:20,21| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -11953,16 +11953,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -11973,12 +11973,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,15,hb:0,16| @@ -11991,12 +11991,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,21,hb:0,23| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,12,hb:0,12| @@ -12036,23 +12036,23 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:23,24| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13| @@ -12065,12 +12065,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC=C)=O |ha:0,1,14,hb:0,15| @@ -12083,25 +12083,25 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:28,29,30,hb:31,32| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(CC)C)=O |ha:18,19,20,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,11| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -12157,25 +12157,25 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:23,24,25,hb:27,28| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,11| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -12186,23 +12186,23 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,14,hb:0,15| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17| @@ -12215,25 +12215,25 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:22,23,24,hb:24,25| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(CC)C)=O |ha:19,20,21,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,21,hb:0,23| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -12253,12 +12253,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC=C)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17| @@ -12280,16 +12280,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:21,22,23,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,16,hb:0,17| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}| mapped scaffold: CCN @@ -12300,12 +12300,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,21,hb:0,23| @@ -12318,16 +12318,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(CC)C)=O |ha:23,24,25,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,12| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -12347,32 +12347,32 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,15,hb:0,16| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:19,20,21,hb:21,22| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,12| @@ -12385,10 +12385,10 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:19,20,21,hb:21,22| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -12403,16 +12403,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:22,23,24,hb:25,26| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,12| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -12423,12 +12423,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,14,hb:0,15| @@ -12477,16 +12477,16 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:17,18,19,hb:20,21| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,12| decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN @@ -12497,32 +12497,32 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:27,28,29,hb:31,32| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:19,20,21,hb:22,23| -decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O* |$;_AP1$|},_R3={CC* |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: CCN RGROUP #1 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #3 - fragment #0: CC%91.[*:1]%91 |$;;_AP1$| + fragment #0: CC* |$;;_AP1$| RGROUP #4 fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:20,21| -decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O* |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #3 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #4 fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #5 @@ -12537,12 +12537,12 @@ mapped scaffold: CCN RGROUP #5 fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$| N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,12| -decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: CCN RGROUP #2 fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$| RGROUP #4 - fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$| + fragment #0: c%91:c:c:c:c*.[*:1]%91 |$;;;;;_AP1;_AP1$| RGROUP #5 fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| scaffold: C1(CO)OC(C(O)C(O)C1O)O @@ -13607,7 +13607,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| C12C(O)C(C(OC)OC1COC(c1ccccc1)O2)O |ha:0,1,2,3,4,5,7,8,9,10,18,19,hb:0,1,2,3,4,6,7,8,9,10,20,21| -decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:6]%93%92.[*:1]%91 |$;;;;;;;;;;;;_R6;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:6]%93%92.[*:1]%91 |$;;;;;;;;;;;;_R6;_R1$,RG:_R1={C* |$;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -13686,7 +13686,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #6 fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$| C12OC(OCC1OC(C(O)C2O)O)C |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,3,4,5,6,7,8,9,10,11,12,13| @@ -14453,7 +14453,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC(OC1COC)C(OC)C2OC)C(OC)C5OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,58,59,60,61,62,63,65,66,68,69,hb:0,61,62,63,64,65,66,68,69,71,72,73| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -14713,15 +14713,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(OC)C(O)C(C(COC)O6)OC6C(OC)C(O)C(C(COC)O6)OC6C(OC)C(O)C(C(COC)O6)OC(C(OC)C1O)OC2COC)C(O)C5OC)COC)C(O)C4OC)COC)C(O)C3OC)COC |ha:0,1,55,56,57,58,60,61,62,63,64,65,hb:0,58,59,60,62,63,64,65,66,67,68,69| -decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO%93)O%94.[*:7]%91%92.[*:3]%93.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO%93)O%94.[*:7]%91%92.[*:3]%93.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -14957,9 +14957,9 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| c1([o+]c2c(c(cc(O)c2)OC2C(O)C(C(O)C(CO)O2)O)cc1OC1C(O)C(C(O)C(CO)O1)O)-c1cc(c(O)c(OC)c1)OC.[Cl-] |ha:23,24,25,26,27,28,29,30,31,32,33,34,hb:26,27,28,29,30,31,32,33,34,35,36,37| @@ -16364,7 +16364,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| C1(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(OC2COC(c3ccccc3)OC12)OC |ha:0,1,12,13,24,25,26,27,28,36,37,38,hb:0,12,13,25,26,27,28,29,39,40,41,42| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -16505,7 +16505,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$| RGROUP #5 @@ -16889,7 +16889,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$| C1(OC(=O)C)C(OC(=O)C)C(OC(C(=O)OC)C1OC(=O)C)OC(=O)C |ha:0,1,5,6,10,11,12,13,15,17,18,22,hb:0,4,5,9,10,11,12,14,16,17,18,22| -decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:8]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R8;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:8]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R8;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R8={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -17022,13 +17022,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #2 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(OC(CO)C1O)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(C(O)C(OC(CO)C1O)O)O%91.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -18146,7 +18146,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #2 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(OC)C(O)C(OC(CO)C1O)O |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,2,3,4,5,6,7,8,9,10,11,12| -decomposed molecule: C1(O%91)C(O)C(OC(CO)C1O)O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O)C(OC(CO)C1O)O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -18199,7 +18199,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:0,1,2,3,4,8,9,13,14,18,19,23,hb:0,1,2,3,7,8,12,13,14,18,19,23| decomposed molecule: C1(OC(C(O%91)C(O%92)C1O%93)CO%94)O%95.[*:2]%91.[*:3]%94.[*:4]%92.[*:1]%95.[*:5]%93 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -18537,7 +18537,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| C1(CO)C(O)C(C(O)C(OC)O1)O |ha:0,1,2,3,4,5,6,7,8,9,11,12,hb:0,1,2,3,4,5,6,7,8,10,11,12| -decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -18590,7 +18590,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(Oc2ccc([N+]([O-])=O)cc2)OC(C(O)C(O)C1O)CO |ha:0,1,11,12,13,14,15,16,17,18,19,20,hb:0,11,12,13,14,15,16,17,18,19,20,21| decomposed molecule: C1(O%91)OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -19179,7 +19179,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O |ha:31,32,33,34,35,36,37,38,39,40,53,55,hb:36,37,38,39,40,41,42,43,44,45,59,61| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -19358,7 +19358,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(O)C(CO)O1)O)OCC1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -21586,7 +21586,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C([O-])=O)O1)O)C([O-])=O)C)(C)C([O-])=O.[Na+].[Na+].[Na+] |ha:31,32,33,34,35,36,37,38,39,40,53,54,hb:36,37,38,39,40,41,42,43,44,45,59,60| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -21768,7 +21768,7 @@ mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(O)C(OCC2OC(C(O)C(O)C2O)O)O1)O)COC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,19,20,21,22,hb:0,1,2,3,4,5,6,19,20,21,22,23| decomposed molecule: C1(C(O)C(C(O)C(O%91)O1)O)CO%92.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -22278,7 +22278,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C(CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C)OC1OC(C(OC2C(O)C(C(O)C(CO)O2)O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)C(=O)O |ha:44,45,46,47,48,49,61,62,63,64,76,78,hb:49,50,51,52,53,66,67,68,69,70,83,85| -decomposed molecule: O%91C1OC(C(O%92)C(O)C1O%93)C%94O.[*:8]=%94.[*:2]%92.[*:1]%91.[*:5]%93 |$;;;;;;;;;;;;_R8;_R2;_R1;_R5$,RG:_R1={C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O%92)C(O)C1O%93)C%94O.[*:8]=%94.[*:2]%92.[*:1]%91.[*:5]%93 |$;;;;;;;;;;;;_R8;_R2;_R1;_R5$,RG:_R1={C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -22506,9 +22506,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(OC(=O)C)C(OC(=O)C)C(OC(COC(=O)C)C1OC(=O)C)OC |ha:0,1,5,6,10,11,12,13,14,18,19,23,hb:0,4,5,9,10,11,12,13,17,18,19,23| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -22625,7 +22625,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #3 @@ -22711,7 +22711,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C%91)C(O)C(C(O)(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(OC2COC(c3ccccc3)OC12)OC |ha:0,1,12,13,24,25,26,27,28,36,37,38,hb:0,12,13,25,26,27,28,29,39,40,41,42| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -22852,7 +22852,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$| RGROUP #5 @@ -22860,7 +22860,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #6 fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$| C1(COC(=O)NCCCCCCC)C(O)C(C(O)C(OC)O1)O |ha:0,1,2,13,14,15,16,17,18,19,21,22,hb:0,1,12,13,14,15,16,17,18,20,21,22| -decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|}| +decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C* |$;_AP1$|},_R3={C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -22943,11 +22943,11 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #3 fragment #0: C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C(=O)O)O2)O)O1)O)N1C=CC(=O)NC1=O.N.N.N |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:8]=%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:8]=%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -23062,7 +23062,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCC)O1)O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,32,33,34| decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -27466,7 +27466,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #2 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O.N.O.O.O |ha:30,31,32,33,34,35,36,37,38,39,52,54,hb:35,36,37,38,39,40,41,42,43,44,58,60| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -27643,7 +27643,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| P([O-])([O-])(=O)OC1OC(C(O)C(O)C1O)COP([O-])([O-])=O.O.[K+].[K+].[K+].[K+] |ha:4,5,6,7,8,9,10,11,12,13,14,15,hb:4,5,6,7,8,9,10,11,12,13,14,15| decomposed molecule: O%91C1OC(C(O)C(O)C1O)CO%92.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -29845,7 +29845,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O.N |ha:31,32,33,34,35,36,37,38,39,40,53,55,hb:36,37,38,39,40,41,42,43,44,45,59,61| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -30024,7 +30024,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(OCCCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,20,21,22,23,24,25,hb:0,1,2,3,4,19,20,21,22,23,24,25| decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -30583,7 +30583,7 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #2 fragment #0: [14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| [14CH]1(OC)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,2,3,4,5,6,7,8,9,10,11,12| -decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -30637,7 +30637,7 @@ $END MOL mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(C([3H])([3H])O)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,34,35,hb:12,13,14,15,16,17,18,19,20,35,36,37| decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -30986,7 +30986,7 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(C([3H])([3H])O)O1)O |ha:11,12,13,14,15,16,17,18,19,22,23,24,hb:12,13,14,15,16,17,18,19,22,23,24,25| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:8]%92.[*:9]%93.[*:1]%91 |$;;;;;;;;;;;;_R8;_R9;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:8]%92.[*:9]%93.[*:1]%91 |$;;;;;;;;;;;;_R8;_R9;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={[3H]* |$;_AP1$|},_R9={[3H]* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -31086,9 +31086,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| RGROUP #9 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,23,24,25,hb:14,15,16,17,18,19,20,21,22,23,24,25| decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -31194,7 +31194,7 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C([3H])([3H])O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,25,26,27,hb:14,15,16,17,18,19,20,21,24,25,26,27| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={[3H]* |$;_AP1$|},_R9={[3H]* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -31321,11 +31321,11 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| RGROUP #9 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14C](=O)O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26| -decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14C]%92O)O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14C]%92O)O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -31441,7 +31441,7 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(O)(CO)OCC(OC2OC(C(O)C(O)C2O)CO)C(O)C1O |ha:7,8,9,10,11,12,13,14,15,16,17,18,hb:7,8,9,10,11,12,13,14,15,16,17,18| decomposed molecule: O%91C1OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(O)(CO)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -32244,7 +32244,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC)C5OC)OC5OC(CO)C(C(OC)C5OC)OC5OC(CO)C(C(OC)C5OC)OC(OC1COC)C(OC)C2OC)CO)C(OC)C4OC)CO)C(OC)C3OC)COC |ha:0,1,48,49,50,51,52,53,55,56,58,59,hb:0,51,52,53,54,55,56,58,59,61,62,63| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -32467,15 +32467,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C(F)(F)F)C5OC)OC5OC(COC)C(C(OC(=O)C(F)(F)F)C5OC)OC5OC(COC)C(C(OC(=O)C(F)(F)F)C5OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC |ha:0,1,65,66,67,68,69,70,72,73,75,76,hb:0,68,69,70,71,72,73,75,76,78,79,80| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -32766,15 +32766,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C)C5OC)OC5OC(COC)C(C(OC(=O)C)C5OC)OC5OC(COC)C(C(OC(=O)C)C5OC)OC(OC1COC)C(OC)C2OC(=O)C)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,56,57,58,59,60,61,63,64,66,67,hb:0,59,60,61,62,63,64,66,67,69,70,71| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -33029,15 +33029,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC(OC1COC)C(OC)C2OC(=O)C)C(OC(=O)C)C5OC)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,64,65,66,67,68,69,71,72,74,75,hb:0,67,68,69,70,71,72,74,75,77,78,79| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -33325,15 +33325,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C5OC)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)OC(F)(F)F)C3OC)COC |ha:0,1,73,74,75,76,77,78,80,81,83,84,hb:0,76,77,78,79,80,81,83,84,86,87,88| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -33665,15 +33665,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC(OC1COC)C(OC)C2OC)COC)C(OC)C5OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,69,70,71,72,73,74,76,77,79,80,hb:0,73,74,75,76,77,78,80,81,83,84,85| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -33962,15 +33962,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)COC)C(OC(=O)C(F)(F)F)C5OC)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC |ha:0,1,89,90,91,92,93,94,96,97,99,100,hb:0,93,94,95,96,97,98,100,101,103,104,105| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -34339,15 +34339,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC(OC1COC)C(OC)C2OC(=O)C)COC)C(OC(=O)C)C5OC)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,77,78,79,80,81,82,84,85,87,88,hb:0,81,82,83,84,85,86,88,89,91,92,93| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -34668,11 +34668,11 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(O)C(CO)O1)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,76,hb:0,1,2,3,4,53,66,67,68,69,70,83| @@ -36028,7 +36028,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2([3H])C(O)C(C(O)C(CO)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,17,18,19,20,21,22,23,24,25,26,hb:14,16,17,18,19,20,21,22,23,24,25,26| -decomposed molecule: O%91C1%92C(O)C(C(O)C(CO)O1)O.[*:12]%92.[*:1]%91 |$;;;;;;;;;;;;_R12;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R12={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1%92C(O)C(C(O)C(CO)O1)O.[*:12]%92.[*:1]%91 |$;;;;;;;;;;;;_R12;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R12={[3H]* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -36143,9 +36143,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #12 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C([3H])O)O2)O)O1)O)N1C=CC(=O)NC1=O.N.N |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:9]%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:9]%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={[3H]* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -36260,7 +36260,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| C(C(O)CO)(C(O)C(O)C([3H])=O)OC1C(O)C(C(O)C(CO)O1)O |ha:12,13,14,15,16,17,18,19,20,21,22,23,hb:12,13,14,15,16,17,18,19,20,21,22,23| decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C([3H])=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -37569,7 +37569,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91C(O)C(CNC1CO)O.[*:1]%91 |$;;;;;;;;;;_AP1$| C1(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C(OC(COS([O-])(=O)=O)C1OS([O-])(=O)=O)OC.[K+].[K+].[K+].[K+] |ha:0,1,6,7,12,13,14,15,16,21,22,27,hb:0,5,6,11,12,13,14,15,20,21,22,27| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -37698,7 +37698,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| RGROUP #3 @@ -37708,7 +37708,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(COCc2ccccc2)C1OCc1ccccc1)OC |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,9,10,19,20,21,22,23,32,33,34,43| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -37861,7 +37861,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$| RGROUP #3 @@ -38387,7 +38387,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| C1(OC)C(OC)OC(CO)C(O)C1OC |ha:0,1,3,4,6,7,8,9,10,11,12,13,hb:0,2,3,5,6,7,8,9,10,11,12,13| -decomposed molecule: C1(O%91)C(O%92)OC(CO)C(O)C1O%93.[*:4]%93.[*:1]%92.[*:5]%91 |$;;;;;;;;;;;;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)OC(CO)C(O)C1O%93.[*:4]%93.[*:1]%92.[*:5]%91 |$;;;;;;;;;;;;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -38464,11 +38464,11 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(OCC(=O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22| decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -38620,7 +38620,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C([H])(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C([O-])=O)O1)O)C([O-])=O)C)(C)C(=O)O.[K+].[K+] |ha:32,33,34,35,36,37,38,39,40,41,54,55,hb:37,38,39,40,41,42,43,44,45,46,60,61| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -38803,7 +38803,7 @@ mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(OCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,4,5,6,7,8,9,10,11,12,13,hb:0,3,4,5,6,7,8,9,10,11,12,13| decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C.[*:1]%91 |$;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -40176,7 +40176,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C([H])(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C([O-])=O)C)(C)C(=O)O.[NH4+] |ha:32,33,34,35,36,37,38,39,40,41,54,55,hb:37,38,39,40,41,42,43,44,45,46,60,61| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -40358,7 +40358,7 @@ mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(OC(C(O)C(O)C1O)O)C(O)C(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(OC(C(O)C(O)C1O)O)C%91O.[*:9]%91 |$;;;;;;;;;;;;_R9$,RG:_R9={C%91(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -41222,7 +41222,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C%92C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C3OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C1OC(=O)CCC(=O)O)COC(=O)CCC(=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C1(C(O)C(C(O*)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |$;;;;;;Pol_p;;;;;;;;;;;;;;;;;$,ha:0,1,2,3,4,5,7,8,9,10,11,12,hb:0,1,2,3,4,6,7,8,9,10,11,12| -decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={*%91.[*:1]%91 |$Pol_p;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={** |$Pol_p;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -41308,7 +41308,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: *%91.[*:1]%91 |$Pol_p;_AP1$| + fragment #0: ** |$Pol_p;_AP1$| RGROUP #2 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(N=[N+]=[N-])C(OC(=O)C)C1OC(=O)C |ha:1,2,3,4,5,6,10,11,15,16,20,21,hb:1,2,3,4,5,9,10,14,15,16,20,21| @@ -41886,7 +41886,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| C1(OP(c2cc(cc(C)c2)C)c2cc(cc(C)c2)C)C(OC(=O)c2ccccc2)C(OC(COC(=O)c2ccccc2)C1OP(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C)OC |ha:0,1,19,20,29,30,31,32,33,42,43,61,hb:0,20,21,31,32,33,34,35,45,46,47,67| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -42085,7 +42085,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -42382,7 +42382,7 @@ mapped scaffold: OCC1O[14CH](O)C(O)C(O)C1O RGROUP #1 fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$| C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC1OC1C(O)C(C(OC2C(O)C(OC(OC3C(O)C(C(O*)OC3C([O-])=O)O)C2N(C(=O)C)S([O-])(=O)=O)CO)OC1C([O-])=O)O)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;;;;;;$,ha:16,17,18,19,20,21,22,54,55,56,57,59,hb:17,18,19,20,21,22,56,57,58,59,60,62| -decomposed molecule: O%91C1C(O)C(C(O%92)OC1C%93[O-])O.[*:9]=%93.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R2;_R1$,RG:_R1={C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O%92)OC1C%93[O-])O.[*:9]=%93.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R2;_R1$,RG:_R1={C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -42627,7 +42627,7 @@ mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #2 fragment #0: C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(OCCCCCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,22,23,24,25,26,27,hb:0,1,2,3,4,21,22,23,24,25,26,27| decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -43027,7 +43027,7 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 fragment #0: [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| C1(CO)(C(O)C(C(C([3H])([3H])O)O1)O)OC1C(O)C(C(O)C(C([3H])([3H])O)O1)O |ha:13,14,15,16,17,18,19,20,21,24,25,26,hb:14,15,16,17,18,19,20,21,24,25,26,27| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R8={[3H]* |$;_AP1$|},_R9={[3H]* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -43131,9 +43131,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| RGROUP #9 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| c12C=CC(=O)Oc1cc(c(OC1C(O)C(C(O)C(CO)O1)O)c2)O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22| decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12C=CC(=O)Oc1cc(c%91c2)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -43214,7 +43214,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: c12C=CC(=O)Oc1cc(c%91c2)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| [Si](C(C)(C)C)(OCC1C(O)C(C(O)C(OC)O1)O)(c1ccccc1)c1ccccc1 |ha:5,6,7,8,9,10,11,12,13,14,16,17,hb:5,6,7,8,9,10,11,12,13,15,16,17| -decomposed molecule: O%91CC1C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: O%91CC1C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C* |$;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -43313,11 +43313,11 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #3 fragment #0: [Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| C1(OC(=O)CCCCC)C(OC(=O)CCCCC)C(OC(COC(=O)CCCCC)C1OC(=O)CCCCC)OC |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,8,9,17,18,19,20,21,29,30,31,39| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -43466,7 +43466,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$| RGROUP #3 @@ -43476,7 +43476,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$| [Si](C(C)(C)C)(OCC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)OC)(c1ccccc1)c1ccccc1 |ha:5,6,7,8,9,10,11,15,16,20,21,25,hb:5,6,7,8,9,10,14,15,19,20,21,25| -decomposed molecule: O%91CC1OC(C(O%92)C(O%93)C1O%94)O%95.[*:2]%94.[*:3]%91.[*:4]%93.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: O%91CC1OC(C(O%92)C(O%93)C1O%94)O%95.[*:2]%94.[*:3]%91.[*:4]%93.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -43623,7 +43623,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #3 @@ -43821,7 +43821,7 @@ mapped scaffold: O[14CH2]C1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #2 fragment #0: [14CH]1%91[14CH](O)C([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(OC2OC(C(OC3OC(C(OC4C(O)C(C(O)C(C(=O)NC5=C(O)CCC5=O)O4)O)C(O)C3NC(=O)C)C)C(O)C2NC(=O)C)COC2C(O)C(C(O)C(CO)O2)O)C(OC(=O)N)C(C(C(=O)O)OC1OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)(O)C |ha:0,1,59,60,64,65,66,68,69,70,71,107,hb:0,63,64,68,69,70,72,73,74,75,76,112| -decomposed molecule: C1(O%91)C(O%92)C%93(C(C%94O)OC1O%95)O.[*:13]%93.[*:9]=%94.[*:4]%92.[*:1]%95.[*:5]%91 |$;;;;;;;;;;;;_R13;_R9;_R4;_R1;_R5$,RG:_R1={P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)N.[*:1]%91 |$;;;_AP1$|},_R5={C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|},_R13={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C%93(C(C%94O)OC1O%95)O.[*:13]%93.[*:9]=%94.[*:4]%92.[*:1]%95.[*:5]%91 |$;;;;;;;;;;;;_R13;_R9;_R4;_R1;_R5$,RG:_R1={P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)N.[*:1]%91 |$;;;_AP1$|},_R5={C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|},_R13={C* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -44117,9 +44117,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #13 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -45239,7 +45239,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C%92C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C1(OC(=O)C)C(OC(=O)C)C(OC(OC(=N)C(Cl)(Cl)Cl)C1OC(=O)C)C(=O)OC |ha:0,1,5,6,10,11,12,13,20,21,25,27,hb:0,4,5,9,10,11,12,19,20,21,25,27| -decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)C%95O%96.[*:9]=%95.[*:2]%92.[*:3]%96.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)C%95O%96.[*:9]=%95.[*:2]%92.[*:3]%96.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R9={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -45378,13 +45378,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #2 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.S([O-])([O-])(=O)=O.[Mg+2] |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -47487,7 +47487,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91OC(C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(C(=O)OCc2ccccc2)C1OCc1ccccc1)OC |ha:0,1,9,10,18,19,20,21,23,31,32,40,hb:0,9,10,19,20,21,22,24,33,34,35,44| -decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:9]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:9]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -47652,7 +47652,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$| RGROUP #3 @@ -47662,9 +47662,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(CO)C(O)C(C(O)C(O[14CH3])O1)O |ha:0,1,2,3,4,5,6,7,8,9,11,12,hb:0,1,2,3,4,5,6,7,8,10,11,12| -decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH3]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH3]* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -47718,7 +47718,7 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: [14CH3]%91.[*:1]%91 |$;_AP1$| + fragment #0: [14CH3]* |$;_AP1$| [n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(CO)O2)O)O1)O.[NH4+].[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37| decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -50651,7 +50651,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: C1%91(C([O-])=O)CC(C(NC(=O)C)C([H])(C(O)C(O)CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC(OC1COS([O-])(=O)=O)C(OC)C2OC)C(OC)C5OC)COS([O-])(=O)=O)C(OC)C4OC)COS([O-])(=O)=O)C(OC)C3OC)COS([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,67,68,69,70,71,72,77,78,80,81,hb:0,70,71,72,73,74,75,80,81,83,84,85| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -50957,9 +50957,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)O1)O)OC4COS([O-])(=O)=O)O)OC3COS([O-])(=O)=O)O)OC2COS([O-])(=O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,76,96,97,98,99,104,hb:0,1,2,3,4,80,102,103,104,105,106,111| @@ -51915,7 +51915,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(C([O-])=O)O2)O)O1)O)N1C=CC(=O)NC1=O.[Na+].[Na+].[Na+] |ha:14,15,16,17,18,19,20,21,22,23,25,26,hb:14,15,16,17,18,19,20,21,22,24,25,26| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92[O-])O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92[O-])O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -52032,7 +52032,7 @@ mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC(=O)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,79,hb:0,1,2,3,4,64,78,79,80,81,82,86| decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -52242,7 +52242,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OCC=C)C6OC)OC6OC(COC)C(C(OCC=C)C6OC)OC6OC(COC)C(C(OCC=C)C6OC)OC(OC1COC)C(OC)C2OCC=C)C(OCC=C)C5OC)COC)C(OCC=C)C4OC)COC)C(OCC=C)C3OC)COC |ha:0,1,64,65,66,67,68,69,71,72,74,75,hb:0,67,68,69,70,71,72,74,75,77,78,79| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -52530,11 +52530,11 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COC(=O)C)O |ha:0,1,2,3,4,5,67,83,84,85,86,90,hb:0,1,2,3,4,71,90,91,92,93,94,98| @@ -55459,7 +55459,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC4CO)OC4C(CO)OC(C(O)C4O)OC4C(CO)OC%92C(O)C4O)O)OC3CO)O)OC2CO)O)OC1CN)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC(OC1COC)C(OC)C2OC)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,45,46,47,48,49,50,52,53,55,56,hb:0,48,49,50,51,52,53,55,56,58,59,60| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -55660,11 +55660,11 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCC(=C)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,80,hb:0,1,2,3,4,64,78,79,80,81,82,87| @@ -55878,7 +55878,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(OC1COC)C(OC)C2OC)O)C(CO)O5)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,62,63,64,65,66,67,69,70,72,73,hb:0,66,67,68,69,70,71,73,74,76,77,78| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -56125,11 +56125,11 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)O1)OC5COCCCCC)OCCCCC)OC4COCCCCC)OCCCCC)OC3COCCCCC)OCCCCC)OC2COCCCCC)OCCCCC |ha:0,1,2,3,4,5,107,153,154,155,156,162,hb:0,1,2,3,4,111,160,161,162,163,164,170| @@ -58430,7 +58430,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC)C5OC)OC5OC(COC)C(C(OC)C5OC)OC5OC(COC)C(C(OC)C5OC)OC(OC1COC)C(OC)C2OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,50,51,52,53,54,55,57,58,60,61,hb:0,53,54,55,56,57,58,60,61,63,64,65| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -58661,11 +58661,11 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C)C5OC(=O)C)OC5OC(COC(=O)C)C(C(OC(=O)C)C5OC(=O)C)OC5OC(COC(=O)C)C(C(OC(=O)C)C5OC(=O)C)OC(OC1COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C |ha:0,1,66,67,68,69,70,71,75,76,80,81,hb:0,69,70,71,72,73,74,78,79,83,84,85| @@ -59642,7 +59642,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| C12([H])C(O)C(C(O)OC1([H])COC(c1ccc(C)cc1)O2)O |ha:0,2,3,4,5,6,7,8,10,11,20,21,hb:1,2,3,4,5,6,7,8,10,11,22,23| -decomposed molecule: C1%91(C(O)C(C(O)OC%921CO%93)O)O%94.[*:14]%92.[*:13]%91.[*:6]%94%93 |$;;;;;;;;;;;;_R14;_R13;_R6$,RG:_R6={C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1%91(C(O)C(C(O)OC%921CO%93)O)O%94.[*:14]%92.[*:13]%91.[*:6]%94%93 |$;;;;;;;;;;;;_R14;_R13;_R6$,RG:_R6={C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|},_R13={[H]* |$;_AP1$|},_R14={[H]* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -59737,9 +59737,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #6 fragment #0: C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$| RGROUP #13 - fragment #0: [H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [H]* |$;_AP1$| RGROUP #14 - fragment #0: [H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [H]* |$;_AP1$| [14CH]1(OP([O-])([O-])=O)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15| decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -60191,7 +60191,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| C12([H])OC(OCC1([H])OC(C(OC(=O)c1ccccc1)C2O)OC)c1ccccc1 |ha:0,2,4,5,6,8,9,10,11,20,21,22,hb:1,4,5,6,8,9,10,11,21,22,23,24| -decomposed molecule: C1%91(O%92)C(O)C(C(O%93)OC%941CO%95)O%96.[*:14]%94.[*:13]%91.[*:6]%92%95.[*:1]%93.[*:5]%96 |$;;;;;;;;;;;;_R14;_R13;_R6;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1%91(O%92)C(O)C(C(O%93)OC%941CO%95)O%96.[*:14]%94.[*:13]%91.[*:6]%92%95.[*:1]%93.[*:5]%96 |$;;;;;;;;;;;;_R14;_R13;_R6;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},_R13={[H]* |$;_AP1$|},_R14={[H]* |$;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 $MOL $HDR @@ -60321,15 +60321,15 @@ $END MOL mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #6 fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$| RGROUP #13 - fragment #0: [H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [H]* |$;_AP1$| RGROUP #14 - fragment #0: [H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [H]* |$;_AP1$| C1(C(O)C(OC(Oc2ccc([N+]([O-])=O)cc2)C1O)CO)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,16,17,18,19,20,hb:0,1,2,3,4,5,16,17,18,19,20,21| decomposed molecule: C1(C(O)C(OC(O%91)C1O)CO)O%92.[*:4]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| decomposed molecule: $MDL REV 1 0100000000 @@ -60691,10 +60691,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| C12C(O)C(C(OC)OC1COC(c1ccccc1)O2)O |ha:0,1,2,3,4,5,7,8,9,10,18,19,hb:0,1,2,3,4,6,7,8,9,10,20,21| -decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:6]%93%92.[*:1]%91 |$;;;;;;;;;;;;_R6;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:6]%93%92.[*:1]%91 |$;;;;;;;;;;;;_R6;_R1$,RG:_R1={C* |$;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #6 fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$| C12OC(OCC1OC(C(O)C2O)O)C |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,3,4,5,6,7,8,9,10,11,12,13| @@ -60741,23 +60741,23 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC(OC1COC)C(OC)C2OC)C(OC)C5OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,58,59,60,61,62,63,65,66,68,69,hb:0,61,62,63,64,65,66,68,69,71,72,73| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(OC)C(O)C(C(COC)O6)OC6C(OC)C(O)C(C(COC)O6)OC6C(OC)C(O)C(C(COC)O6)OC(C(OC)C1O)OC2COC)C(O)C5OC)COC)C(O)C4OC)COC)C(O)C3OC)COC |ha:0,1,55,56,57,58,60,61,62,63,64,65,hb:0,58,59,60,62,63,64,65,66,67,68,69| -decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO%93)O%94.[*:7]%91%92.[*:3]%93.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO%93)O%94.[*:7]%91%92.[*:3]%93.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| c1([o+]c2c(c(cc(O)c2)OC2C(O)C(C(O)C(CO)O2)O)cc1OC1C(O)C(C(O)C(CO)O1)O)-c1cc(c(O)c(OC)c1)OC.[Cl-] |ha:23,24,25,26,27,28,29,30,31,32,33,34,hb:26,27,28,29,30,31,32,33,34,35,36,37| @@ -60845,10 +60845,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| C1(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(OC2COC(c3ccccc3)OC12)OC |ha:0,1,12,13,24,25,26,27,28,36,37,38,hb:0,12,13,25,26,27,28,29,39,40,41,42| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$| RGROUP #5 @@ -60882,20 +60882,20 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$| C1(OC(=O)C)C(OC(=O)C)C(OC(C(=O)OC)C1OC(=O)C)OC(=O)C |ha:0,1,5,6,10,11,12,13,15,17,18,22,hb:0,4,5,9,10,11,12,14,16,17,18,22| -decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:8]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R8;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:8]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R8;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R8={O* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #2 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(OC(CO)C1O)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(C(O)C(OC(CO)C1O)O)O%91.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -60961,10 +60961,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #2 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(OC)C(O)C(OC(CO)C1O)O |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,2,3,4,5,6,7,8,9,10,11,12| -decomposed molecule: C1(O%91)C(O)C(OC(CO)C1O)O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O)C(OC(CO)C1O)O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:0,1,2,3,4,8,9,13,14,18,19,23,hb:0,1,2,3,7,8,12,13,14,18,19,23| decomposed molecule: C1(OC(C(O%91)C(O%92)C1O%93)CO%94)O%95.[*:2]%91.[*:3]%94.[*:4]%92.[*:1]%95.[*:5]%93 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -60995,10 +60995,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| C1(CO)C(O)C(C(O)C(OC)O1)O |ha:0,1,2,3,4,5,6,7,8,9,11,12,hb:0,1,2,3,4,5,6,7,8,10,11,12| -decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(Oc2ccc([N+]([O-])=O)cc2)OC(C(O)C(O)C1O)CO |ha:0,1,11,12,13,14,15,16,17,18,19,20,hb:0,11,12,13,14,15,16,17,18,19,20,21| decomposed molecule: C1(O%91)OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61037,14 +61037,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O |ha:31,32,33,34,35,36,37,38,39,40,53,55,hb:36,37,38,39,40,41,42,43,44,45,59,61| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(O)C(CO)O1)O)OCC1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61163,14 +61163,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C([O-])=O)O1)O)C([O-])=O)C)(C)C([O-])=O.[Na+].[Na+].[Na+] |ha:31,32,33,34,35,36,37,38,39,40,53,54,hb:36,37,38,39,40,41,42,43,44,45,59,60| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(O)C(OCC2OC(C(O)C(O)C2O)O)O1)O)COC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,19,20,21,22,hb:0,1,2,3,4,5,6,19,20,21,22,23| decomposed molecule: C1(C(O)C(C(O)C(O%91)O1)O)CO%92.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61203,7 +61203,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C(CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C)OC1OC(C(OC2C(O)C(C(O)C(CO)O2)O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)C(=O)O |ha:44,45,46,47,48,49,61,62,63,64,76,78,hb:49,50,51,52,53,66,67,68,69,70,83,85| -decomposed molecule: O%91C1OC(C(O%92)C(O)C1O%93)C%94O.[*:8]=%94.[*:2]%92.[*:1]%91.[*:5]%93 |$;;;;;;;;;;;;_R8;_R2;_R1;_R5$,RG:_R1={C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O%92)C(O)C1O%93)C%94O.[*:8]=%94.[*:2]%92.[*:1]%91.[*:5]%93 |$;;;;;;;;;;;;_R8;_R2;_R1;_R5$,RG:_R1={C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| @@ -61212,12 +61212,12 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(OC(=O)C)C(OC(=O)C)C(OC(COC(=O)C)C1OC(=O)C)OC |ha:0,1,5,6,10,11,12,13,14,18,19,23,hb:0,4,5,9,10,11,12,13,17,18,19,23| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #3 @@ -61232,10 +61232,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C%91)C(O)C(C(O)(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(OC2COC(c3ccccc3)OC12)OC |ha:0,1,12,13,24,25,26,27,28,36,37,38,hb:0,12,13,25,26,27,28,29,39,40,41,42| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$| RGROUP #5 @@ -61243,19 +61243,19 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #6 fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$| C1(COC(=O)NCCCCCCC)C(O)C(C(O)C(OC)O1)O |ha:0,1,2,13,14,15,16,17,18,19,21,22,hb:0,1,12,13,14,15,16,17,18,20,21,22| -decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|}| +decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C* |$;_AP1$|},_R3={C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #3 fragment #0: C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C(=O)O)O2)O)O1)O)N1C=CC(=O)NC1=O.N.N.N |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:8]=%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:8]=%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCC)O1)O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,32,33,34| decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61469,14 +61469,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #2 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O.N.O.O.O |ha:30,31,32,33,34,35,36,37,38,39,52,54,hb:35,36,37,38,39,40,41,42,43,44,58,60| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| P([O-])([O-])(=O)OC1OC(C(O)C(O)C1O)COP([O-])([O-])=O.O.[K+].[K+].[K+].[K+] |ha:4,5,6,7,8,9,10,11,12,13,14,15,hb:4,5,6,7,8,9,10,11,12,13,14,15| decomposed molecule: O%91C1OC(C(O)C(O)C1O)CO%92.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61587,14 +61587,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O.N |ha:31,32,33,34,35,36,37,38,39,40,53,55,hb:36,37,38,39,40,41,42,43,44,45,59,61| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(OCCCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,20,21,22,23,24,25,hb:0,1,2,3,4,19,20,21,22,23,24,25| decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61633,10 +61633,10 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #2 fragment #0: [14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| [14CH]1(OC)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,2,3,4,5,6,7,8,9,10,11,12| -decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C* |$;_AP1$|}| mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(C([3H])([3H])O)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,34,35,hb:12,13,14,15,16,17,18,19,20,35,36,37| decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61660,35 +61660,35 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(C([3H])([3H])O)O1)O |ha:11,12,13,14,15,16,17,18,19,22,23,24,hb:12,13,14,15,16,17,18,19,22,23,24,25| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:8]%92.[*:9]%93.[*:1]%91 |$;;;;;;;;;;;;_R8;_R9;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:8]%92.[*:9]%93.[*:1]%91 |$;;;;;;;;;;;;_R8;_R9;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={[3H]* |$;_AP1$|},_R9={[3H]* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| RGROUP #9 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,23,24,25,hb:14,15,16,17,18,19,20,21,22,23,24,25| decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C([3H])([3H])O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,25,26,27,hb:14,15,16,17,18,19,20,21,24,25,26,27| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={[3H]* |$;_AP1$|},_R9={[3H]* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| RGROUP #9 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14C](=O)O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26| -decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14C]%92O)O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14C]%92O)O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(O)(CO)OCC(OC2OC(C(O)C(O)C2O)CO)C(O)C1O |ha:7,8,9,10,11,12,13,14,15,16,17,18,hb:7,8,9,10,11,12,13,14,15,16,17,18| decomposed molecule: O%91C1OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(O)(CO)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61743,91 +61743,91 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC)C5OC)OC5OC(CO)C(C(OC)C5OC)OC5OC(CO)C(C(OC)C5OC)OC(OC1COC)C(OC)C2OC)CO)C(OC)C4OC)CO)C(OC)C3OC)COC |ha:0,1,48,49,50,51,52,53,55,56,58,59,hb:0,51,52,53,54,55,56,58,59,61,62,63| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C(F)(F)F)C5OC)OC5OC(COC)C(C(OC(=O)C(F)(F)F)C5OC)OC5OC(COC)C(C(OC(=O)C(F)(F)F)C5OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC |ha:0,1,65,66,67,68,69,70,72,73,75,76,hb:0,68,69,70,71,72,73,75,76,78,79,80| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C)C5OC)OC5OC(COC)C(C(OC(=O)C)C5OC)OC5OC(COC)C(C(OC(=O)C)C5OC)OC(OC1COC)C(OC)C2OC(=O)C)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,56,57,58,59,60,61,63,64,66,67,hb:0,59,60,61,62,63,64,66,67,69,70,71| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC(OC1COC)C(OC)C2OC(=O)C)C(OC(=O)C)C5OC)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,64,65,66,67,68,69,71,72,74,75,hb:0,67,68,69,70,71,72,74,75,77,78,79| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C5OC)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)OC(F)(F)F)C3OC)COC |ha:0,1,73,74,75,76,77,78,80,81,83,84,hb:0,76,77,78,79,80,81,83,84,86,87,88| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC(OC1COC)C(OC)C2OC)COC)C(OC)C5OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,69,70,71,72,73,74,76,77,79,80,hb:0,73,74,75,76,77,78,80,81,83,84,85| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)COC)C(OC(=O)C(F)(F)F)C5OC)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC |ha:0,1,89,90,91,92,93,94,96,97,99,100,hb:0,93,94,95,96,97,98,100,101,103,104,105| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC(OC1COC)C(OC)C2OC(=O)C)COC)C(OC(=O)C)C5OC)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,77,78,79,80,81,82,84,85,87,88,hb:0,81,82,83,84,85,86,88,89,91,92,93| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(O)C(CO)O1)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,76,hb:0,1,2,3,4,53,66,67,68,69,70,83| @@ -61894,19 +61894,19 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2([3H])C(O)C(C(O)C(CO)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,17,18,19,20,21,22,23,24,25,26,hb:14,16,17,18,19,20,21,22,23,24,25,26| -decomposed molecule: O%91C1%92C(O)C(C(O)C(CO)O1)O.[*:12]%92.[*:1]%91 |$;;;;;;;;;;;;_R12;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R12={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1%92C(O)C(C(O)C(CO)O1)O.[*:12]%92.[*:1]%91 |$;;;;;;;;;;;;_R12;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R12={[3H]* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #12 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C([3H])O)O2)O)O1)O)N1C=CC(=O)NC1=O.N.N |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:9]%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:9]%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={[3H]* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| C(C(O)CO)(C(O)C(O)C([3H])=O)OC1C(O)C(C(O)C(CO)O1)O |ha:12,13,14,15,16,17,18,19,20,21,22,23,hb:12,13,14,15,16,17,18,19,20,21,22,23| decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C([3H])=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -61963,10 +61963,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91C(O)C(CNC1CO)O.[*:1]%91 |$;;;;;;;;;;_AP1$| C1(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C(OC(COS([O-])(=O)=O)C1OS([O-])(=O)=O)OC.[K+].[K+].[K+].[K+] |ha:0,1,6,7,12,13,14,15,16,21,22,27,hb:0,5,6,11,12,13,14,15,20,21,22,27| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| RGROUP #3 @@ -61976,10 +61976,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(COCc2ccccc2)C1OCc1ccccc1)OC |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,9,10,19,20,21,22,23,32,33,34,43| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$| RGROUP #3 @@ -62022,14 +62022,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| C1(OC)C(OC)OC(CO)C(O)C1OC |ha:0,1,3,4,6,7,8,9,10,11,12,13,hb:0,2,3,5,6,7,8,9,10,11,12,13| -decomposed molecule: C1(O%91)C(O%92)OC(CO)C(O)C1O%93.[*:4]%93.[*:1]%92.[*:5]%91 |$;;;;;;;;;;;;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)OC(CO)C(O)C1O%93.[*:4]%93.[*:1]%92.[*:5]%91 |$;;;;;;;;;;;;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(OCC(=O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22| decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -62041,14 +62041,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C([H])(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C([O-])=O)O1)O)C([O-])=O)C)(C)C(=O)O.[K+].[K+] |ha:32,33,34,35,36,37,38,39,40,41,54,55,hb:37,38,39,40,41,42,43,44,45,46,60,61| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(OCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,4,5,6,7,8,9,10,11,12,13,hb:0,3,4,5,6,7,8,9,10,11,12,13| decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C.[*:1]%91 |$;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -62108,14 +62108,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C([H])(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C([O-])=O)C)(C)C(=O)O.[NH4+] |ha:32,33,34,35,36,37,38,39,40,41,54,55,hb:37,38,39,40,41,42,43,44,45,46,60,61| -decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #5 fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(OC(C(O)C(O)C1O)O)C(O)C(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(OC(C(O)C(O)C1O)O)C%91O.[*:9]%91 |$;;;;;;;;;;;;_R9$,RG:_R9={C%91(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -62151,10 +62151,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C%92C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C3OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C1OC(=O)CCC(=O)O)COC(=O)CCC(=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C1(C(O)C(C(O*)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |$;;;;;;Pol_p;;;;;;;;;;;;;;;;;$,ha:0,1,2,3,4,5,7,8,9,10,11,12,hb:0,1,2,3,4,6,7,8,9,10,11,12| -decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={*%91.[*:1]%91 |$Pol_p;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| +decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={** |$Pol_p;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: *%91.[*:1]%91 |$Pol_p;_AP1$| + fragment #0: ** |$Pol_p;_AP1$| RGROUP #2 fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(N=[N+]=[N-])C(OC(=O)C)C1OC(=O)C |ha:1,2,3,4,5,6,10,11,15,16,20,21,hb:1,2,3,4,5,9,10,14,15,16,20,21| @@ -62196,10 +62196,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| C1(OP(c2cc(cc(C)c2)C)c2cc(cc(C)c2)C)C(OC(=O)c2ccccc2)C(OC(COC(=O)c2ccccc2)C1OP(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C)OC |ha:0,1,19,20,29,30,31,32,33,42,43,61,hb:0,20,21,31,32,33,34,35,45,46,47,67| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| RGROUP #3 @@ -62221,14 +62221,14 @@ mapped scaffold: OCC1O[14CH](O)C(O)C(O)C1O RGROUP #1 fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$| C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC1OC1C(O)C(C(OC2C(O)C(OC(OC3C(O)C(C(O*)OC3C([O-])=O)O)C2N(C(=O)C)S([O-])(=O)=O)CO)OC1C([O-])=O)O)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;;;;;;$,ha:16,17,18,19,20,21,22,54,55,56,57,59,hb:17,18,19,20,21,22,56,57,58,59,60,62| -decomposed molecule: O%91C1C(O)C(C(O%92)OC1C%93[O-])O.[*:9]=%93.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R2;_R1$,RG:_R1={C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O%92)OC1C%93[O-])O.[*:9]=%93.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R2;_R1$,RG:_R1={C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #2 fragment #0: C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X_p;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(OCCCCCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,22,23,24,25,26,27,hb:0,1,2,3,4,21,22,23,24,25,26,27| decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -62252,31 +62252,31 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #1 fragment #0: [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| C1(CO)(C(O)C(C(C([3H])([3H])O)O1)O)OC1C(O)C(C(O)C(C([3H])([3H])O)O1)O |ha:13,14,15,16,17,18,19,20,21,24,25,26,hb:14,15,16,17,18,19,20,21,24,25,26,27| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R8={[3H]* |$;_AP1$|},_R9={[3H]* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$| RGROUP #8 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| RGROUP #9 - fragment #0: [3H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [3H]* |$;_AP1$| c12C=CC(=O)Oc1cc(c(OC1C(O)C(C(O)C(CO)O1)O)c2)O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22| decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12C=CC(=O)Oc1cc(c%91c2)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: c12C=CC(=O)Oc1cc(c%91c2)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| [Si](C(C)(C)C)(OCC1C(O)C(C(O)C(OC)O1)O)(c1ccccc1)c1ccccc1 |ha:5,6,7,8,9,10,11,12,13,14,16,17,hb:5,6,7,8,9,10,11,12,13,15,16,17| -decomposed molecule: O%91CC1C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}| +decomposed molecule: O%91CC1C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C* |$;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #3 fragment #0: [Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$| C1(OC(=O)CCCCC)C(OC(=O)CCCCC)C(OC(COC(=O)CCCCC)C1OC(=O)CCCCC)OC |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,8,9,17,18,19,20,21,29,30,31,39| -decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$| RGROUP #3 @@ -62286,10 +62286,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$| [Si](C(C)(C)C)(OCC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)OC)(c1ccccc1)c1ccccc1 |ha:5,6,7,8,9,10,11,15,16,20,21,25,hb:5,6,7,8,9,10,14,15,19,20,21,25| -decomposed molecule: O%91CC1OC(C(O%92)C(O%93)C1O%94)O%95.[*:2]%94.[*:3]%91.[*:4]%93.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| +decomposed molecule: O%91CC1OC(C(O%92)C(O%93)C1O%94)O%95.[*:2]%94.[*:3]%91.[*:4]%93.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #3 @@ -62309,7 +62309,7 @@ mapped scaffold: O[14CH2]C1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O RGROUP #2 fragment #0: [14CH]1%91[14CH](O)C([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(OC2OC(C(OC3OC(C(OC4C(O)C(C(O)C(C(=O)NC5=C(O)CCC5=O)O4)O)C(O)C3NC(=O)C)C)C(O)C2NC(=O)C)COC2C(O)C(C(O)C(CO)O2)O)C(OC(=O)N)C(C(C(=O)O)OC1OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)(O)C |ha:0,1,59,60,64,65,66,68,69,70,71,107,hb:0,63,64,68,69,70,72,73,74,75,76,112| -decomposed molecule: C1(O%91)C(O%92)C%93(C(C%94O)OC1O%95)O.[*:13]%93.[*:9]=%94.[*:4]%92.[*:1]%95.[*:5]%91 |$;;;;;;;;;;;;_R13;_R9;_R4;_R1;_R5$,RG:_R1={P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)N.[*:1]%91 |$;;;_AP1$|},_R5={C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|},_R13={C%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C%93(C(C%94O)OC1O%95)O.[*:13]%93.[*:9]=%94.[*:4]%92.[*:1]%95.[*:5]%91 |$;;;;;;;;;;;;_R13;_R9;_R4;_R1;_R5$,RG:_R1={P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)N.[*:1]%91 |$;;;_AP1$|},_R5={C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|},_R13={C* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| @@ -62318,9 +62318,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| RGROUP #13 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -62384,20 +62384,20 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C%92C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C1(OC(=O)C)C(OC(=O)C)C(OC(OC(=N)C(Cl)(Cl)Cl)C1OC(=O)C)C(=O)OC |ha:0,1,5,6,10,11,12,13,20,21,25,27,hb:0,4,5,9,10,11,12,19,20,21,25,27| -decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)C%95O%96.[*:9]=%95.[*:2]%92.[*:3]%96.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)C%95O%96.[*:9]=%95.[*:2]%92.[*:3]%96.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C* |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R9={O* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$| RGROUP #2 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.S([O-])([O-])(=O)=O.[Mg+2] |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11| decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -62504,10 +62504,10 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C1%91OC(C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(C(=O)OCc2ccccc2)C1OCc1ccccc1)OC |ha:0,1,9,10,18,19,20,21,23,31,32,40,hb:0,9,10,19,20,21,22,24,33,34,35,44| -decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:9]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:9]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #2 fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$| RGROUP #3 @@ -62517,12 +62517,12 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C1(CO)C(O)C(C(O)C(O[14CH3])O1)O |ha:0,1,2,3,4,5,6,7,8,9,11,12,hb:0,1,2,3,4,5,6,7,8,10,11,12| -decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH3]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH3]* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: [14CH3]%91.[*:1]%91 |$;_AP1$| + fragment #0: [14CH3]* |$;_AP1$| [n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(CO)O2)O)O1)O.[NH4+].[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37| decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -62626,14 +62626,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: C1%91(C([O-])=O)CC(C(NC(=O)C)C([H])(C(O)C(O)CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC(OC1COS([O-])(=O)=O)C(OC)C2OC)C(OC)C5OC)COS([O-])(=O)=O)C(OC)C4OC)COS([O-])(=O)=O)C(OC)C3OC)COS([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,67,68,69,70,71,72,77,78,80,81,hb:0,70,71,72,73,74,75,80,81,83,84,85| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)O1)O)OC4COS([O-])(=O)=O)O)OC3COS([O-])(=O)=O)O)OC2COS([O-])(=O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,76,96,97,98,99,104,hb:0,1,2,3,4,80,102,103,104,105,106,111| @@ -62682,12 +62682,12 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$| C1(C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(C([O-])=O)O2)O)O1)O)N1C=CC(=O)NC1=O.[Na+].[Na+].[Na+] |ha:14,15,16,17,18,19,20,21,22,23,25,26,hb:14,15,16,17,18,19,20,21,22,24,25,26| -decomposed molecule: O%91C1C(O)C(C(O)C(C%92[O-])O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: O%91C1C(O)C(C(O)C(C%92[O-])O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O* |$;_AP1$|}| mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$| RGROUP #9 - fragment #0: O%91.[*:1]%91 |$;_AP1$| + fragment #0: O* |$;_AP1$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC(=O)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,79,hb:0,1,2,3,4,64,78,79,80,81,82,86| decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O @@ -62696,14 +62696,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OCC=C)C6OC)OC6OC(COC)C(C(OCC=C)C6OC)OC6OC(COC)C(C(OCC=C)C6OC)OC(OC1COC)C(OC)C2OCC=C)C(OCC=C)C5OC)COC)C(OCC=C)C4OC)COC)C(OCC=C)C3OC)COC |ha:0,1,64,65,66,67,68,69,71,72,74,75,hb:0,67,68,69,70,71,72,74,75,77,78,79| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COC(=O)C)O |ha:0,1,2,3,4,5,67,83,84,85,86,90,hb:0,1,2,3,4,71,90,91,92,93,94,98| @@ -62795,14 +62795,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC4CO)OC4C(CO)OC(C(O)C4O)OC4C(CO)OC%92C(O)C4O)O)OC3CO)O)OC2CO)O)OC1CN)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$| C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC(OC1COC)C(OC)C2OC)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,45,46,47,48,49,50,52,53,55,56,hb:0,48,49,50,51,52,53,55,56,58,59,60| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCC(=C)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,80,hb:0,1,2,3,4,64,78,79,80,81,82,87| @@ -62813,14 +62813,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(OC1COC)C(OC)C2OC)O)C(CO)O5)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,62,63,64,65,66,67,69,70,72,73,hb:0,66,67,68,69,70,71,73,74,76,77,78| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)O1)OC5COCCCCC)OCCCCC)OC4COCCCCC)OCCCCC)OC3COCCCCC)OCCCCC)OC2COCCCCC)OCCCCC |ha:0,1,2,3,4,5,107,153,154,155,156,162,hb:0,1,2,3,4,111,160,161,162,163,164,170| @@ -62897,14 +62897,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC)C5OC)OC5OC(COC)C(C(OC)C5OC)OC5OC(COC)C(C(OC)C5OC)OC(OC1COC)C(OC)C2OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,50,51,52,53,54,55,57,58,60,61,hb:0,53,54,55,56,57,58,60,61,63,64,65| -decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| +decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C* |$;_AP1$|},_R4={C* |$;_AP1$|},_R5={C* |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #3 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #4 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #7 fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$| C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C)C5OC(=O)C)OC5OC(COC(=O)C)C(C(OC(=O)C)C5OC(=O)C)OC5OC(COC(=O)C)C(C(OC(=O)C)C5OC(=O)C)OC(OC1COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C |ha:0,1,66,67,68,69,70,71,75,76,80,81,hb:0,69,70,71,72,73,74,78,79,83,84,85| @@ -62949,14 +62949,14 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 fragment #0: c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$| C12([H])C(O)C(C(O)OC1([H])COC(c1ccc(C)cc1)O2)O |ha:0,2,3,4,5,6,7,8,10,11,20,21,hb:1,2,3,4,5,6,7,8,10,11,22,23| -decomposed molecule: C1%91(C(O)C(C(O)OC%921CO%93)O)O%94.[*:14]%92.[*:13]%91.[*:6]%94%93 |$;;;;;;;;;;;;_R14;_R13;_R6$,RG:_R6={C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1%91(C(O)C(C(O)OC%921CO%93)O)O%94.[*:14]%92.[*:13]%91.[*:6]%94%93 |$;;;;;;;;;;;;_R14;_R13;_R6$,RG:_R6={C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|},_R13={[H]* |$;_AP1$|},_R14={[H]* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #6 fragment #0: C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$| RGROUP #13 - fragment #0: [H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [H]* |$;_AP1$| RGROUP #14 - fragment #0: [H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [H]* |$;_AP1$| [14CH]1(OP([O-])([O-])=O)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15| decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}| mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O @@ -62994,18 +62994,18 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #5 fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$| C12([H])OC(OCC1([H])OC(C(OC(=O)c1ccccc1)C2O)OC)c1ccccc1 |ha:0,2,4,5,6,8,9,10,11,20,21,22,hb:1,4,5,6,8,9,10,11,21,22,23,24| -decomposed molecule: C1%91(O%92)C(O)C(C(O%93)OC%941CO%95)O%96.[*:14]%94.[*:13]%91.[*:6]%92%95.[*:1]%93.[*:5]%96 |$;;;;;;;;;;;;_R14;_R13;_R6;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}| +decomposed molecule: C1%91(O%92)C(O)C(C(O%93)OC%941CO%95)O%96.[*:14]%94.[*:13]%91.[*:6]%92%95.[*:1]%93.[*:5]%96 |$;;;;;;;;;;;;_R14;_R13;_R6;_R1;_R5$,RG:_R1={C* |$;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},_R13={[H]* |$;_AP1$|},_R14={[H]* |$;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O RGROUP #1 - fragment #0: C%91.[*:1]%91 |$;_AP1$| + fragment #0: C* |$;_AP1$| RGROUP #5 fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$| RGROUP #6 fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$| RGROUP #13 - fragment #0: [H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [H]* |$;_AP1$| RGROUP #14 - fragment #0: [H]%91.[*:1]%91 |$;_AP1$| + fragment #0: [H]* |$;_AP1$| C1(C(O)C(OC(Oc2ccc([N+]([O-])=O)cc2)C1O)CO)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,16,17,18,19,20,hb:0,1,2,3,4,5,16,17,18,19,20,21| decomposed molecule: C1(C(O)C(OC(O%91)C1O)CO)O%92.[*:4]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}| mapped scaffold: OCC1OC(O)C(O)C(O)C1O diff --git a/api/tests/integration/ref/deco/decompose_molecules.py.out b/api/tests/integration/ref/deco/decompose_molecules.py.out index 05efdb2f5f..0c56dac2bb 100644 --- a/api/tests/integration/ref/deco/decompose_molecules.py.out +++ b/api/tests/integration/ref/deco/decompose_molecules.py.out @@ -88,7 +88,7 @@ Format: auto M END CCC(C)C |ha:0,1,2,hb:0,1| -Smiles: CCC%91%92.[*:1]%91.[*:2]%92 |$;;;_R1;_R2$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91.[*:1]%91 |$;_AP1$|}| +Smiles: CCC%91%92.[*:1]%91.[*:2]%92 |$;;;_R1;_R2$,RG:_R1={C* |$;_AP1$|},_R2={C* |$;_AP1$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -223,7 +223,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: C%91.[*:1]%91 |$;_AP1$| +Smiles: C* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -258,7 +258,7 @@ M APO 1 1 1 M END RGROUP # 2 -Smiles: C%91.[*:1]%91 |$;_AP1$| +Smiles: C* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -509,7 +509,7 @@ M APO 2 1 1 4 2 M END ON1NCCC1 |ha:1,2,3,4,5,hb:1,2,3,4,5| -Smiles: N1%91NCCC1.[*:2]%91 |$;;;;;_R2$,RG:_R2={O%91.[*:1]%91 |$;_AP1$|}| +Smiles: N1%91NCCC1.[*:2]%91 |$;;;;;_R2$,RG:_R2={O* |$;_AP1$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -622,7 +622,7 @@ $END RGP $END MOL RGROUP # 2 -Smiles: O%91.[*:1]%91 |$;_AP1$| +Smiles: O* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -682,7 +682,7 @@ M RGP 3 6 1 7 2 8 3 M END ClP1NCCC1 |ha:1,2,3,4,5,hb:1,2,3,4,5| -Smiles: P1%91NCCC1.[*:1]%91 |$;;;;;_R1$,RG:_R1={Cl%91.[*:1]%91 |$;_AP1$|}| +Smiles: P1%91NCCC1.[*:1]%91 |$;;;;;_R1$,RG:_R1={Cl* |$;_AP1$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -795,7 +795,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: Cl%91.[*:1]%91 |$;_AP1$| +Smiles: Cl* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -1025,7 +1025,7 @@ M APO 2 1 2 4 1 M END OP1(NCCC1)O |ha:1,2,3,4,5,hb:1,2,3,4,5| -Smiles: P1%91%92NCCC1.[*:1]%91.[*:3]%92 |$;;;;;_R1;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={O%91.[*:1]%91 |$;_AP1$|}| +Smiles: P1%91%92NCCC1.[*:1]%91.[*:3]%92 |$;;;;;_R1;_R3$,RG:_R1={O* |$;_AP1$|},_R3={O* |$;_AP1$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -1175,7 +1175,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: O%91.[*:1]%91 |$;_AP1$| +Smiles: O* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -1210,7 +1210,7 @@ M APO 1 1 1 M END RGROUP # 3 -Smiles: O%91.[*:1]%91 |$;_AP1$| +Smiles: O* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -1267,7 +1267,7 @@ M RGP 2 6 1 7 2 M END ClP1NCCC1 |ha:1,2,3,4,5,hb:1,2,3,4,5| -Smiles: P1%91NCCC1.[*:1]%91 |$;;;;;_R1$,RG:_R1={Cl%91.[*:1]%91 |$;_AP1$|}| +Smiles: P1%91NCCC1.[*:1]%91 |$;;;;;_R1$,RG:_R1={Cl* |$;_AP1$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -1380,7 +1380,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: Cl%91.[*:1]%91 |$;_AP1$| +Smiles: Cl* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -1605,7 +1605,7 @@ M APO 2 1 1 4 1 M END OP1(NCCC1)O |ha:1,2,3,4,5,hb:1,2,3,4,5| -Smiles: P1%91%92NCCC1.[*:1]%91.[*:2]%92 |$;;;;;_R1;_R2$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R2={O%91.[*:1]%91 |$;_AP1$|}| +Smiles: P1%91%92NCCC1.[*:1]%91.[*:2]%92 |$;;;;;_R1;_R2$,RG:_R1={O* |$;_AP1$|},_R2={O* |$;_AP1$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -1755,7 +1755,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: O%91.[*:1]%91 |$;_AP1$| +Smiles: O* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -1790,7 +1790,7 @@ M APO 1 1 1 M END RGROUP # 2 -Smiles: O%91.[*:1]%91 |$;_AP1$| +Smiles: O* |$;_AP1$| Format: 2000 -INDIGO-01000000002D @@ -1993,7 +1993,7 @@ Format: auto M END CC1CCCCC1 |ha:0,1,2,3,5,6,hb:0,1,2,5,6| -Smiles: CC(CC%91)CC%92.[*:1]%92%91 |$;;;;;;_R1$,RG:_R1={C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|}| +Smiles: CC(CC%91)CC%92.[*:1]%92%91 |$;;;;;;_R1$,RG:_R1={C** |$;_AP1;_AP2$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -2112,7 +2112,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| +Smiles: C** |$;_AP1;_AP2$| Format: 2000 -INDIGO-01000000002D @@ -2169,7 +2169,7 @@ M RGP 1 7 1 M END CC1CC2C(NCO2)CC1 |ha:0,1,2,3,8,9,hb:0,1,2,9,10| -Smiles: CC(CC%91)CC%92.[*:1]%92%91 |$;;;;;;_R1$,RG:_R1={C%91%92NCO%93.[*:1]%91.[*:2]%92.[*:2]%93 |$;;;;_AP1;_AP2;_AP2$|}| +Smiles: CC(CC%91)CC%92.[*:1]%92%91 |$;;;;;;_R1$,RG:_R1={C%91%92NCO*.[*:1]%91.[*:2]%92 |$;;;;_AP1;_AP2;_AP2$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -2306,7 +2306,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: C%91%92NCO%93.[*:1]%91.[*:2]%92.[*:2]%93 |$;;;;_AP1;_AP2;_AP2$| +Smiles: C%91%92NCO*.[*:1]%91.[*:2]%92 |$;;;;_AP1;_AP2;_AP2$| Format: 2000 -INDIGO-01000000002D @@ -2446,7 +2446,7 @@ M RGP 1 7 1 M END C1C2C3C(C2)CC13 |ha:0,1,3,4,5,6,hb:0,3,4,5,6,7| -Smiles: C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C%91%92%93.[*:1]%91.[*:2]%92.[*:3]%93 |$;_AP1;_AP2;_AP3$|}| +Smiles: C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C*** |$;_AP1;_AP2;_AP3$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -2573,7 +2573,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: C%91%92%93.[*:1]%91.[*:2]%92.[*:3]%93 |$;_AP1;_AP2;_AP3$| +Smiles: C*** |$;_AP1;_AP2;_AP3$| Format: 2000 -INDIGO-01000000002D @@ -2989,7 +2989,7 @@ M RGP 4 8 1 9 2 10 3 11 4 M END C1C2C3C4C(C2)CC1C34 |ha:0,2,3,4,6,7,8,hb:2,3,6,7,8,9,10| -Smiles: C%91C1C%92C%93C%94C%95C1.[*:1]%91%93%95.[*:2]%94%92 |$;;;;;;;_R1;_R2$,RG:_R1={C%91C%92%93.[*:3]%91.[*:1]%92.[*:2]%93 |$;;_AP3;_AP1;_AP2$|},| +Smiles: C%91C1C%92C%93C%94C%95C1.[*:1]%91%93%95.[*:2]%94%92 |$;;;;;;;_R1;_R2$,RG:_R1={C%91C**.[*:3]%91 |$;;_AP3;_AP1;_AP2$|},| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -3165,7 +3165,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: C%91C%92%93.[*:3]%91.[*:1]%92.[*:2]%93 |$;;_AP3;_AP1;_AP2$| +Smiles: C%91C**.[*:3]%91 |$;;_AP3;_AP1;_AP2$| Format: 2000 -INDIGO-01000000002D @@ -3669,7 +3669,7 @@ M APO 3 1 2 2 1 3 4 M END C1C2C3C(C2)CC13 |ha:0,1,3,4,5,6,hb:0,3,4,5,6,7| -Smiles: C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C%91%92%93.[*:1]%91.[*:2]%92.[*:3]%93 |$;_AP1;_AP2;_AP3$|}| +Smiles: C1C%91CC%92CC%931.[*:1]%91%93%92 |$;;;;;;_R1$,RG:_R1={C*** |$;_AP1;_AP2;_AP3$|}| Format: 2000 $MDL REV 1 0100000000 $MOL @@ -3796,7 +3796,7 @@ $END RGP $END MOL RGROUP # 1 -Smiles: C%91%92%93.[*:1]%91.[*:2]%92.[*:3]%93 |$;_AP1;_AP2;_AP3$| +Smiles: C*** |$;_AP1;_AP2;_AP3$| Format: 2000 -INDIGO-01000000002D diff --git a/api/tests/integration/ref/formats/serialize_attpt.py.out b/api/tests/integration/ref/formats/serialize_attpt.py.out index 17d0e1486c..0715378af4 100644 --- a/api/tests/integration/ref/formats/serialize_attpt.py.out +++ b/api/tests/integration/ref/formats/serialize_attpt.py.out @@ -9,12 +9,12 @@ molecules/recursive1.mol C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$| rgroup 2 frag 0 fragment serialized to 42 bytes - F%91.[*:1]%91 |$;_AP1$| - F%91.[*:1]%91 |$;_AP1$| + F* |$;_AP1$| + F* |$;_AP1$| rgroup 3 frag 0 fragment serialized to 42 bytes - Cl%91.[*:1]%91 |$;_AP1$| - Cl%91.[*:1]%91 |$;_AP1$| + Cl* |$;_AP1$| + Cl* |$;_AP1$| molecules/recursive2.mol rgroup 1 frag 0 fragment serialized to 63 bytes @@ -26,8 +26,8 @@ molecules/recursive2.mol C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$| rgroup 2 frag 0 fragment serialized to 42 bytes - F%91.[*:1]%91 |$;_AP1$| - F%91.[*:1]%91 |$;_AP1$| + F* |$;_AP1$| + F* |$;_AP1$| molecules/r_occur.mol rgroup 1 frag 0 fragment serialized to 62 bytes @@ -57,9 +57,9 @@ molecules/r_occur_2.mol molecules/sub_mar_q01.mol rgroup 1 frag 0 fragment serialized to 44 bytes - N%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| - N%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$| + N** |$;_AP1;_AP2$| + N** |$;_AP1;_AP2$| rgroup 1 frag 1 fragment serialized to 62 bytes - N%91(C)C%92.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$| - N%91(C)C%92.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$| + N%91(C)C*.[*:1]%91 |$;;;_AP1;_AP2$| + N%91(C)C*.[*:1]%91 |$;;;_AP1;_AP2$| diff --git a/api/tests/integration/ref/formats/smiles.py.out b/api/tests/integration/ref/formats/smiles.py.out index 5dc426338a..8e823b745f 100644 --- a/api/tests/integration/ref/formats/smiles.py.out +++ b/api/tests/integration/ref/formats/smiles.py.out @@ -55,6 +55,22 @@ default smiles: CCCCC |Sg:n:1,2,3::hh| canonical smiles: canonical SMILES saver: can not canonicalize a polymer +default smiles: +CCCC* |$;;;;_AP1$,Sg:n:2:2,6-7:ht| +canonical smiles: +canonical SMILES saver: can not canonicalize a polymer +default smiles: +CCCCC |SgD:1,2,3:a,b:c,d::: :| +canonical smiles: +CCCCC +default smiles: +CCCCC |SgD:1,2,3:name,;:|{}$field:data,;:|{}$value:query,;:|{}$op:unit,;:|{}$text: :| +canonical smiles: +CCCCC +default smiles: +CCCCC |Sg:n:1,2,3:sub,;:|{}$script:hh| +canonical smiles: +canonical SMILES saver: can not canonicalize a polymer daylight: CCCC daylight: @@ -63,6 +79,14 @@ daylight: SMILES saver: repeating units must have exactly two outgoing bonds, has 1 daylight: CC{-}CC{+n}C +daylight: +CCC{-}{+n}C%91.[*:1]%91 +daylight: +CCCCC +daylight: +CCCCC +daylight: +CC{-}CC{+n}C chemaxon: CCCC |Sg:gen:0,1,2:| chemaxon: @@ -71,6 +95,19 @@ chemaxon: CCCC |Sg:n:0,1,2::ht| chemaxon: CCCCC |Sg:n:1,2,3::hh| +chemaxon: +CCCC* |$;;;;_AP1$,Sg:n:2:2,6-7:ht| +chemaxon: +CCCCC |SgD:1,2,3:a,b:c,d::: :| +chemaxon: +CCCCC |SgD:1,2,3:name,;:|{}$field:data,;:|{}$value:query,;:|{}$op:unit,;:|{}$text: :| +chemaxon: +CCCCC |Sg:n:1,2,3:sub,;:|{}$script:hh| +*** S-Group AP closure roundtrip *** +chemaxon roundtrip: +CCCC* |$;;;;_AP1$,Sg:n:2:2,6-7:ht| +daylight closure: +CCC{-}{+n}C%91.[*:1]%91 *** Atropisomers *** atropisomer: C1=CC=C(C)C(C2=C(N)C=C(C)C=C2)=C1O |o1:5,r,wU:5.4| diff --git a/api/tests/integration/ref/formats/smiles_rgroups.py.out b/api/tests/integration/ref/formats/smiles_rgroups.py.out index edc92214d9..953985a82c 100644 --- a/api/tests/integration/ref/formats/smiles_rgroups.py.out +++ b/api/tests/integration/ref/formats/smiles_rgroups.py.out @@ -44,7 +44,7 @@ molecules/rgroup_all.mol molecules/recursive1.mol - SMILES : C1=C%91N=C%92C=C%931.[*:1]%93.[*:1]%91.[*:1]%92 |$;;;;;;_R1;_R1;_R1$,RG:_R1={C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|},{C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$|},_R2={F%91.[*:1]%91 |$;_AP1$|},_R3={Cl%91.[*:1]%91 |$;_AP1$|},LOG={_R1:;;>0._R2:;;>0._R3:;;>0}| + SMILES : C1=C%91N=C%92C=C%931.[*:1]%93.[*:1]%91.[*:1]%92 |$;;;;;;_R1;_R1;_R1$,RG:_R1={C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|},{C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$|},_R2={F* |$;_AP1$|},_R3={Cl* |$;_AP1$|},LOG={_R1:;;>0._R2:;;>0._R3:;;>0}| CanSMILES : caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES) Rgroup #1 @@ -53,15 +53,15 @@ molecules/recursive1.mol SMILES : C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$| CanSMILES : caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES) Rgroup #2 - SMILES : F%91.[*:1]%91 |$;_AP1$| + SMILES : F* |$;_AP1$| CanSMILES : caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES) Rgroup #3 - SMILES : Cl%91.[*:1]%91 |$;_AP1$| + SMILES : Cl* |$;_AP1$| CanSMILES : caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES) molecules/recursive2.mol - SMILES : C1=C%91N=C%92C=C%931.[*:1]%93.[*:1]%91.[*:1]%92 |$;;;;;;_R1;_R1;_R1$,RG:_R1={C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|},{C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$|},_R2={F%91.[*:1]%91 |$;_AP1$|},LOG={_R1:;;>0._R2:;;>0}| + SMILES : C1=C%91N=C%92C=C%931.[*:1]%93.[*:1]%91.[*:1]%92 |$;;;;;;_R1;_R1;_R1$,RG:_R1={C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|},{C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$|},_R2={F* |$;_AP1$|},LOG={_R1:;;>0._R2:;;>0}| CanSMILES : caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES) Rgroup #1 @@ -70,5 +70,5 @@ molecules/recursive2.mol SMILES : C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$| CanSMILES : caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES) Rgroup #2 - SMILES : F%91.[*:1]%91 |$;_AP1$| + SMILES : F* |$;_AP1$| CanSMILES : caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES) diff --git a/api/tests/integration/ref/formats/smiles_to_ket.py.out b/api/tests/integration/ref/formats/smiles_to_ket.py.out new file mode 100644 index 0000000000..b12339c891 --- /dev/null +++ b/api/tests/integration/ref/formats/smiles_to_ket.py.out @@ -0,0 +1,3 @@ +*** SMILES to KET *** +sgroup_data_all_fields.ket:SUCCEED +sgroup_sru_subscript.ket:SUCCEED diff --git a/api/tests/integration/tests/formats/ref/sgroup_data_all_fields.ket b/api/tests/integration/tests/formats/ref/sgroup_data_all_fields.ket new file mode 100644 index 0000000000..d06425a58e --- /dev/null +++ b/api/tests/integration/tests/formats/ref/sgroup_data_all_fields.ket @@ -0,0 +1,99 @@ +{ + "root": { + "nodes": [ + { + "$ref": "mol0" + } + ] + }, + "mol0": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + -1.7320506572723389, + -5.960464477539063e-8, + 0.0 + ] + }, + { + "label": "C", + "location": [ + -0.8660253882408142, + 0.5, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 0.0, + 0.0, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 0.866025447845459, + 0.4999999701976776, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 1.7320506572723389, + -2.980232238769531e-7, + 0.0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 4 + ] + } + ], + "sgroups": [ + { + "type": "DAT", + "atoms": [ + 1, + 2, + 3 + ], + "fieldName": "name,;:|{}$field", + "fieldData": "data,;:|{}$value", + "fieldType": "unit,;:|{}$text", + "queryOp": "query,;:|{}$op", + "dataDetached": false + } + ] + } +} \ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/sgroup_sru_subscript.ket b/api/tests/integration/tests/formats/ref/sgroup_sru_subscript.ket new file mode 100644 index 0000000000..ffb94922c2 --- /dev/null +++ b/api/tests/integration/tests/formats/ref/sgroup_sru_subscript.ket @@ -0,0 +1,96 @@ +{ + "root": { + "nodes": [ + { + "$ref": "mol0" + } + ] + }, + "mol0": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + -1.7320506572723389, + -5.960464477539063e-8, + 0.0 + ] + }, + { + "label": "C", + "location": [ + -0.8660253882408142, + 0.5, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 0.0, + 0.0, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 0.866025447845459, + 0.4999999701976776, + 0.0 + ] + }, + { + "label": "C", + "location": [ + 1.7320506572723389, + -2.980232238769531e-7, + 0.0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 0, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + }, + { + "type": 1, + "atoms": [ + 2, + 3 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 4 + ] + } + ], + "sgroups": [ + { + "type": "SRU", + "atoms": [ + 1, + 2, + 3 + ], + "subscript": "sub,;:|{}$script", + "connectivity": "HH" + } + ] + } +} \ No newline at end of file diff --git a/api/tests/integration/tests/formats/smiles.py b/api/tests/integration/tests/formats/smiles.py index 39a0b178b8..410ead5369 100644 --- a/api/tests/integration/tests/formats/smiles.py +++ b/api/tests/integration/tests/formats/smiles.py @@ -6,7 +6,7 @@ os.path.join(os.path.abspath(__file__), "..", "..", "..", "common") ) ) -from env_indigo import * +from env_indigo import Indigo, IndigoException, getIndigoExceptionText indigo = Indigo() @@ -92,11 +92,25 @@ print(getIndigoExceptionText(e)) print("*** S-Groups ***") +sgroup_data_all_fields = ( + "CCCCC |SgD:1,2,3:" + "name,;:|{}$field:" + "data,;:|{}$value:" + "query,;:|{}$op:" + "unit,;:|{}$text: :|" +) +sgroup_sru_subscript = ( + "CCCCC |Sg:n:1,2,3:sub,;:|{}$script:hh|" +) mols_smiles = [ "CCCC |Sg:gen:0,1,2:|", "CCCC |Sg:n:0,1,2:3-6:eu|", "CCCC |Sg:n:0,1,2::ht|", "CCCCC |Sg:n:1,2,3::hh|", + "CCCC* |$;;;;_AP1$,Sg:n:2:2,6-7:ht|", + "CCCCC |SgD:1,2,3:a,b:c,d::: :|", + sgroup_data_all_fields, + sgroup_sru_subscript, ] for sm in mols_smiles: print("default smiles:") @@ -120,6 +134,16 @@ print("chemaxon:") print(indigo.loadMolecule(sm).smiles()) +print("*** S-Group AP closure roundtrip ***") +sgroup_ap_closure = "CCCC* |$;;;;_AP1$,Sg:n:2:2,6-7:ht|" +indigo.setOption("smiles-saving-format", "chemaxon") +print("chemaxon roundtrip:") +print(indigo.loadMolecule(sgroup_ap_closure).smiles()) +indigo.setOption("smiles-saving-format", "daylight") +print("daylight closure:") +print(indigo.loadMolecule(sgroup_ap_closure).smiles()) +indigo.setOption("smiles-saving-format", "chemaxon") + print("*** Atropisomers ***") mols_smiles = [ "C1C(O)=C(C2C=CC(C)=CC=2N)C(C)=CC=1 |o1:3,r,wU:3.12|", diff --git a/api/tests/integration/tests/formats/smiles_to_ket.py b/api/tests/integration/tests/formats/smiles_to_ket.py new file mode 100644 index 0000000000..3319b3b025 --- /dev/null +++ b/api/tests/integration/tests/formats/smiles_to_ket.py @@ -0,0 +1,36 @@ +import os +import sys + +sys.path.append( + os.path.normpath( + os.path.join(os.path.abspath(__file__), "..", "..", "..", "common") + ) +) +from common.util import compare_diff +from env_indigo import Indigo, joinPathPy # noqa + +indigo = Indigo() +indigo.setOption("json-saving-pretty", True) + +print("*** SMILES to KET ***") + +ref_path = joinPathPy("ref/", __file__) + +tests = [ + ( + "sgroup_data_all_fields", + "CCCCC |SgD:1,2,3:" + "name,;:|{}$field:" + "data,;:|{}$value:" + "query,;:|{}$op:" + "unit,;:|{}$text: :|", + ), + ( + "sgroup_sru_subscript", + "CCCCC |Sg:n:1,2,3:sub,;:|{}$script:hh|", + ), +] + +for filename, smiles in tests: + ket = indigo.loadMolecule(smiles).json() + compare_diff(ref_path, filename + ".ket", ket) diff --git a/core/indigo-core/molecule/src/smiles_loader_parsers.cpp b/core/indigo-core/molecule/src/smiles_loader_parsers.cpp index 8268186896..7e7f1c8379 100644 --- a/core/indigo-core/molecule/src/smiles_loader_parsers.cpp +++ b/core/indigo-core/molecule/src/smiles_loader_parsers.cpp @@ -43,8 +43,8 @@ static char readSgChar(Scanner& scanner) int code = scanner.tryReadUnsigned(); if (code >= min_ascii && code <= max_ascii && scanner.lookNext() == ';') { - std::string sgroup_field_sep = ",;:|{}"; - // Decode only ,;:|{} + std::string sgroup_field_sep = ",;:|{}$"; + // Decode only S-group field separators and CXSMILES '$' delimiters if (sgroup_field_sep.find(static_cast(code)) != std::string::npos) { scanner.skip(1); // skip ';' @@ -57,6 +57,19 @@ static char readSgChar(Scanner& scanner) return c; } +static void decodeSgField(Array& field) +{ + if (field.size() == 0) + return; + + QS_DEF(Array, decoded); + BufferScanner scanner(field); + while (!scanner.isEOF() && scanner.lookNext() != 0) + decoded.push(readSgChar(scanner)); + decoded.push(0); + field.readString(decoded.ptr(), true); +} + void SmilesLoader::_readOtherStuff() { MoleculeCisTrans& cis_trans = _bmol->cis_trans; @@ -758,21 +771,25 @@ void SmilesLoader::_readOtherStuff() DataSGroup& dsg = static_cast(sgroup); // field_name _scanner.readWord(dsg.name, word_delimiter); + decodeSgField(dsg.name); if (_scanner.lookNext() != ':') // No more fields continue; _scanner.skip(1); // Skip : // data_value _scanner.readWord(dsg.data, word_delimiter); + decodeSgField(dsg.data); if (_scanner.lookNext() != ':') // No more fields continue; _scanner.skip(1); // Skip : // query_op _scanner.readWord(dsg.queryoper, word_delimiter); + decodeSgField(dsg.queryoper); if (_scanner.lookNext() != ':') // No more fields continue; _scanner.skip(1); // Skip : // unit _scanner.readWord(dsg.description, word_delimiter); + decodeSgField(dsg.description); if (_scanner.lookNext() != ':') // No more fields continue; _scanner.skip(1); // Skip : @@ -821,21 +838,13 @@ void SmilesLoader::_readOtherStuff() subscript.clear(); conn_arr.clear(); _scanner.readWord(subscript, word_delimiter); + decodeSgField(subscript); if (_scanner.lookNext() == ':') { _scanner.skip(1); _scanner.readWord(conn_arr, word_delimiter); - if (conn_arr.find('#') >= 0) - { - // Possible encoded symbols. Try to decode - BufferScanner word_scan{conn_arr}; - while (!word_scan.isEOF()) - connectivity += readSgChar(word_scan); - } - else - { - connectivity = conn_arr.ptr(); - } + decodeSgField(conn_arr); + connectivity = conn_arr.ptr(); // If ',' in field - it is both connectivity and flip std::size_t pos = connectivity.find(','); if (pos != std::string::npos) diff --git a/core/indigo-core/molecule/src/smiles_saver.cpp b/core/indigo-core/molecule/src/smiles_saver.cpp index 517d64795e..b29255b99e 100644 --- a/core/indigo-core/molecule/src/smiles_saver.cpp +++ b/core/indigo-core/molecule/src/smiles_saver.cpp @@ -31,6 +31,8 @@ #include "molecule/molecule_stereocenters.h" #include "molecule/query_molecule.h" +#include + using namespace indigo; IMPL_ERROR(SmilesSaver, "SMILES saver"); @@ -619,7 +621,9 @@ void SmilesSaver::_saveMolecule() QS_DEF(Array, closing); walk.getNeighborsClosing(v_idx, closing); + const bool write_terminal_attachment_point = chemaxon && walk.numBranches(v_idx) == 0 && i == v_seq.size() - 1; + constexpr int IMAGINARY_SHIFT = 10000; for (int ap = 1; ap <= _bmol->attachmentPointCount(); ap++) { int idx = 0, atom_idx; @@ -627,20 +631,31 @@ void SmilesSaver::_saveMolecule() for (idx = 0; (atom_idx = _bmol->getAttachmentPoint(ap, idx)) != -1; idx++) if (atom_idx == v_idx) { - // Here is the problem: if we have an attachment point, the resulting - // SMILES is supposed to contain an extra atom not present in the given - // molecule. For example, chlorine with an attachment point will - // become Cl%91.[*:1]%91 |;_AP1| (two atoms). - // We can not modify the given molecule, but we want the closure to - // be here. To achieve that, we add a link to an imagimary atom with - // incredibly big number. - closing.push(10000 + ap); + if (write_terminal_attachment_point) + { + // Restore terminal '*' used by CXSMILES S-group AP roundtrip + // instead of expanding it to a separate .[*:n] component. + _output.writeChar('*'); + _attachment_indices.push(ap); + _attachment_cycle_numbers.push(-1); + } + else + { + // Here is the problem: if we have an attachment point, the resulting + // SMILES is supposed to contain an extra atom not present in the given + // molecule. For example, chlorine with an attachment point will + // become Cl%91.[*:1]%91 |;_AP1| (two atoms). + // We can not modify the given molecule, but we want the closure to + // be here. To achieve that, we add a link to an imagimary atom with + // incredibly big number. + closing.push(IMAGINARY_SHIFT + ap); + } } } for (j = 0; j < closing.size(); j++) { - bool ap = (closing[j] >= 10000); + bool ap = (closing[j] >= IMAGINARY_SHIFT); bool rsite = !ap && (separate_rsites && _bmol->isRSite(closing[j])); if (ap || rsite) @@ -659,7 +674,7 @@ void SmilesSaver::_saveMolecule() if (ap) { - _attachment_indices.push(closing[j] - 10000); + _attachment_indices.push(closing[j] - IMAGINARY_SHIFT); _attachment_cycle_numbers.push(k); } @@ -680,6 +695,17 @@ void SmilesSaver::_saveMolecule() if (smarts_mode && v_to_comp_group[i - 1] > 0) // if group set for last fragment - add finish ) _output.writeChar(')'); + if (!chemaxon && !smarts_mode) + { + for (i = 0; i < _attachment_indices.size(); i++) + { + if (_attachment_cycle_numbers[i] < 0) + continue; + _output.printf(".[*:%d]", _attachment_indices[i]); + _writeCycleNumber(_attachment_cycle_numbers[i]); + } + } + if (write_extra_info && chemaxon && !smarts_mode) // no extended block in SMARTS { // Before we write the |...| block (ChemAxon's Extended SMILES), @@ -690,6 +716,8 @@ void SmilesSaver::_saveMolecule() // attachment points. for (i = 0; i < _attachment_indices.size(); i++) { + if (_attachment_cycle_numbers[i] < 0) + continue; _output.printf(".[*:%d]", _attachment_indices[i]); _writeCycleNumber(_attachment_cycle_numbers[i]); } @@ -1832,6 +1860,20 @@ void SmilesSaver::_writeSGroupAtoms(const SGroup& sgroup) } } +static void writeSgEscapedField(Output& output, const char* field) +{ + if (field == nullptr) + return; + + for (const char* c = field; *c != 0; ++c) + { + if (strchr(",;:|{}$", *c) != nullptr) + output.printf("&#%d;", static_cast(*c)); + else + output.writeChar(*c); + } +} + void SmilesSaver::_writeSGroups() { for (int i = _bmol->sgroups.begin(); i != _bmol->sgroups.end(); i = _bmol->sgroups.next(i)) @@ -1849,16 +1891,16 @@ void SmilesSaver::_writeSGroups() { DataSGroup& dsg = static_cast(sg); if (dsg.name.size() > 0) - _output.writeString(dsg.name.ptr()); + writeSgEscapedField(_output, dsg.name.ptr()); _output.writeChar(':'); if (dsg.data.size() > 0) - _output.writeString(dsg.data.ptr()); + writeSgEscapedField(_output, dsg.data.ptr()); _output.writeChar(':'); if (dsg.queryoper.size() > 0) - _output.writeString(dsg.queryoper.ptr()); + writeSgEscapedField(_output, dsg.queryoper.ptr()); _output.writeChar(':'); if (dsg.description.size() > 0) - _output.writeString(dsg.description.ptr()); + writeSgEscapedField(_output, dsg.description.ptr()); _output.writeChar(':'); _output.writeChar(dsg.tag.value_or(0)); _output.writeChar(':'); @@ -1874,7 +1916,9 @@ void SmilesSaver::_writeSGroups() RepeatingUnit& ru = static_cast(sg); _output.writeString("n:"); _writeSGroupAtoms(sg); - _output.printf(":%s:", ru.label.ptr() ? ru.label.ptr() : ""); + _output.writeChar(':'); + writeSgEscapedField(_output, ru.label.ptr()); + _output.writeChar(':'); const int connectivity = ru.connectivity.value_or(RepeatingUnit::HEAD_TO_TAIL); switch (connectivity) {