smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCCC(=O)NC[C@@H]1CCCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CCCOC2)C1 | 1,763,697,908 | [C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
CCNC(=O)N[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)[C@H](C)NC(C)=O)sc2C1 | 1,825,220,878 | [C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][C][=O][S][C][=Ring1][=C][C][Ring2][Ring1][C] |
O=C(N[C@H]1CCCC[C@H]1O)c1cccc(COc2ccc(-c3nn[nH]n3)cc2)c1 | 826,430,007 | [O][=C][Branch1][O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring1] |
CC#CCNC1CC(CC2CC2)C1 | 2,209,126,648 | [C][C][#C][C][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
C=CC(C)(C)CC(=O)N1CCC(NC(=O)Cc2ccncc2C)CC1 | 1,523,214,581 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][P] |
C[C@@H](C[C@@H](O)c1cccs1)NC(=O)C1(N(C)C(=O)OC(C)(C)C)CCC1 | 860,356,653 | [C][C@@H1][Branch1][=N][C][C@@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=N] |
COc1ccc(CN(c2ccncc2)S(=O)(=O)c2cccc3c2OCC3)cc1 | 1,188,354,206 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2] |
O=C(N[C@H](CCO)C(F)(F)F)[C@H]1CCCN(c2ncnc3sccc23)C1 | 854,620,220 | [O][=C][Branch1][S][N][C@H1][Branch1][Ring2][C][C][O][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][C][N][Branch1][=C][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] |
C=C[C@@]1(N)CC[C@H]1C1CCC1 | 1,880,386,171 | [C][=C][C@@][Branch1][C][N][C][C][C@H1][Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
CCc1nn(C)cc1S(=O)(=O)Nc1cc(N(C)C)c(Br)cn1 | 886,407,587 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch2] |
C[C@H](NC(=O)C(=O)Nc1ccc(Cl)cc1OCC(F)F)[C@@H]1CCOC1 | 287,623,687 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F][C@@H1][C][C][O][C][Ring1][Branch1] |
COC[C@@H](C)CN(C)C[C@H](CS)C1CC1 | 701,883,257 | [C][O][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][C@H1][Branch1][Ring1][C][S][C][C][C][Ring1][Ring1] |
CCn1ccnc1[C@H]1OCC[C@H]1C(=O)NC1CCN(C(=O)CC(C)C)CC1 | 1,551,991,309 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][N] |
C=CCCN1CC[C@@H]2[C@H](CCCN2C)C1 | 334,541,160 | [C][=C][C][C][N][C][C][C@@H1][C@H1][Branch1][Branch2][C][C][C][N][Ring1][=Branch1][C][C][Ring1][O] |
C#CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(C)c(C)n2)[C@@H]1C | 1,281,216,319 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2][C@@H1][Ring1][P][C] |
C[C@@H]1CN(c2ccc(NC(=O)[C@@H]3CCCN3C3CCOCC3)cn2)C[C@@H](C)O1 | 280,800,316 | [C][C@@H1][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][O] |
Cc1occc1C(=O)NC1CCN(C(=O)NCC(C)(C)Oc2ccccc2)CC1 | 522,281,435 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
Cn1c(C=O)ccc1C(=O)N1CCC([C@H]2C(=O)Nc3cc(Cl)ccc32)CC1 | 823,040,992 | [C][N][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C@H1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P] |
COc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1C#N | 443,062,577 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C][O][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch1][C][#N] |
C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3ncoc3C3CC3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]2CCC[C@H]2NC1=O | 1,616,092,373 | [C][C@@H1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][N][Ring1][S][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][Ring2][Ring2][#C][=O] |
CCOC(=O)CNC(=O)C1CCN(C(=O)NC[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 | 483,393,507 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][Ring2][Ring1][C] |
CC(C)(C)OC(=O)NCC1(COC(=O)[C@@H](c2ccccc2)n2cccn2)CC1 | 809,093,773 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] |
COCC[C@H]1COCCN1C(=O)[C@H]1CN(Cc2ccccc2)CCC1(F)F | 462,771,186 | [C][O][C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][Branch1][C][F][F] |
C[C@@H](OC(=O)c1c(Cl)ccc(F)c1N)C(=O)NCCc1ccc(F)cc1 | 754,117,663 | [C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
Cc1ccc(NC(=O)NC[C@]2(O)CCN(C(=O)OC(C)(C)C)C2)cc1Cl | 1,202,809,768 | [C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2][Cl] |
COC(=O)c1ccc(OC(=O)[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C)c(OC)c1 | 786,446,945 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][N][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2] |
O=C(NCCc1nc(C(F)(F)F)cs1)C(=O)Nc1ccc(C(=O)O)cc1 | 833,143,776 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] |
COC(=O)C1(NC(=O)CN(C)Cc2ccc(Br)o2)CCCCC1 | 123,313,804 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] |
Cc1nn(C)c2sc(C(=O)N[C@H](C)C(=O)Nc3ccc(N(C)C)cn3)cc12 | 173,312,014 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2][=C][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1] |
CCC(=O)NC1CCN(C(=O)[C@@H]2CCC(=O)N(c3cccc(F)c3)C2)CC1 | 1,347,346,114 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
C=CCCCC(=O)N1CCC[C@H](CNC(=O)Cc2c(C)noc2C)C1 | 1,295,253,255 | [C][=C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring2][Ring1][C] |
CSCC[C@@H](NC(=O)C(=O)Nc1ccc(N)c(C)c1)c1nnc2ccccn12 | 850,802,631 | [C][S][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
CCn1nc(C)c(CNC(=O)CSc2ccc(Br)cc2C)n1 | 819,586,924 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2] |
CC(C)NC(=O)c1nnc(N2CCC[C@H](n3cnc(C(N)=O)n3)C2)n1C[C@H]1CC=CCC1 | 1,360,224,018 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][C@H1][Branch1][#C][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][Branch2][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C@H1][C][C][=C][C][C][Ring1][=Branch1] |
C[C@H](CNC(=O)C(=O)N[C@@H]1CC[C@H]2SCCS[C@H]12)Oc1ccccc1F | 807,635,242 | [C][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][S][C][C][S][C@H1][Ring1][=Branch2][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
C=CC(C)(C)CC(=O)N[C@H]1C[C@H](NCc2ccc(OCC#N)cc2)C1 | 1,317,078,843 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][P][N][C][C][=C][C][=C][Branch1][Branch1][O][C][C][#N][C][=C][Ring1][#Branch2][C][Ring1][S] |
O=C(Cn1ccccc1=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2 | 1,840,607,310 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][O][Ring1][#C] |
CC[C@@](C)(CNC(=O)[C@H]1CCCN1C(=O)c1ccc(OC)cc1OC)OC | 452,710,387 | [C][C][C@@][Branch1][C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][O][C] |
C/C=C/C=C\C(=O)N1CCCC12CN(C(=O)c1nc(-c3ccccc3)ns1)C2 | 1,845,975,002 | [C][/C][=C][/C][=C][\C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][C][Ring1][P] |
COC(=O)[C@H](NS(=O)(=O)c1ccc(C)c(N(C)C)c1)[C@H]1CCC[C@H](OC)C1 | 569,009,709 | [C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][#Branch2][C@H1][C][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2] |
C#CCCCC[C@H](N)[C@@]1(O)CCCN(C(=O)OC(C)(C)C)C[C@H]1C | 2,016,226,690 | [C][#C][C][C][C][C][C@H1][Branch1][C][N][C@@][Branch1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][#C][C] |
CC1(C)OB(c2c(F)cc(NC(=O)C3(F)CC3)cc2F)OC1(C)C | 2,318,651,969 | [C][C][Branch1][C][C][O][B][Branch2][Ring1][N][C][=C][Branch1][C][F][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][Ring1][Ring2][C][=C][Ring1][=C][F][O][C][Ring2][Ring1][Branch1][Branch1][C][C][C] |
COc1ccc(CNC(=O)NCCN2C(=O)Cc3ccccc32)cc1S(N)(=O)=O | 576,545,433 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][S][Branch1][C][N][=Branch1][C][=O][=O] |
C[C@@H]1CCCN(CCn2c(CN3CCCC3=O)nnc2N2CC(=O)N(C)C[C@H]2C)C1 | 1,708,090,363 | [C][C@@H1][C][C][C][N][Branch2][Ring2][Ring2][C][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Ring1][Branch2][C][C][Ring2][Ring1][=N] |
COc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)N2CCC3(CC2)OCCO3)cc1 | 766,763,680 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][O] |
COCCc1nnc(-c2cccc(C(=O)N[C@H]3CCCc4c(O)cccc43)c2)o1 | 481,193,111 | [C][O][C][C][C][=N][N][=C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][=Branch2] |
Cc1nc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4c(C)nn(C)c4C)[C@H]3C2)no1 | 1,784,699,240 | [C][C][=N][C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C@H1][Ring1][P][C][Ring2][Ring1][Branch1][=N][O][Ring2][Ring1][=N] |
COC(=O)C1CCN(c2nnc(-c3ccc(Cl)nc3)n2C[C@]2(O)CCO[C@@H]2C)CC1 | 1,767,898,531 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][Ring1][N][C][C@][Branch1][C][O][C][C][O][C@@H1][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch2] |
C[C@@H]1c2cccn2CCN1C(=O)c1cc(Br)cc2nc(O)[nH]c12 | 646,633,815 | [C][C@@H1][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][N][=C][Branch1][C][O][NH1][C][Ring1][O][=Ring1][=Branch1] |
CCCS(=O)(=O)Cc1noc(CCCC(=O)c2ccc3c(c2)OCCO3)n1 | 288,946,128 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] |
O=C(Nc1cccc(S(=O)(=O)c2ccccc2)c1)N[C@@H]1CC[C@@H]2CNC[C@H]2C1 | 659,057,080 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N][C@@H1][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] |
C=CCCC(=O)NC[C@@H]1CCCN(C(=O)c2cc(C(C)(C)C)on2)C1 | 1,578,895,080 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2][C][Ring1][P] |
COC(C[C@H](O)C[N+](=O)[O-])OC | 34,559,844 | [C][O][C][Branch1][N][C][C@H1][Branch1][C][O][C][N+1][=Branch1][C][=O][O-1][O][C] |
O=C(Cc1cc(F)c(F)cc1F)O[C@@H]1CCCN(Cc2ccccc2)C1=O | 760,535,467 | [O][=C][Branch1][P][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][O][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] |
COc1ccc(C)cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1conc1C | 1,654,240,577 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C] |
CC(=O)N(C)c1ccc(S(=O)(=O)NC[C@@H](O)[C@H](C)c2ccccc2)cc1 | 660,110,508 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
CC1CCN(C(=O)COC(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)CC1 | 765,938,335 | [C][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][O] |
O=C(CCC1CCCC1)COC(=O)[C@@H]1CC(=O)N(c2c(F)cccc2F)C1 | 764,570,756 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=C] |
CN(C(=O)[C@@H]1CCN1Cc1ccccc1)c1ccc(C(=O)NC(C)(C)C)cc1 | 413,883,256 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N] |
CC#CCCCC(=O)NC[C@H](C)NC(=O)c1ccc(C)nc1C1CC1 | 1,720,932,941 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
O=C(c1ccccc1Cn1cncn1)N1CCN(c2ncccc2Cl)CC1 | 172,909,269 | [O][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] |
CC(C)(C)OC(=O)NCCCCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 | 781,960,584 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
C=CCO[C@H]1CCN([C@H]2C[C@@H]3C[C@@H]3C2)C1 | 1,961,305,665 | [C][=C][C][O][C@H1][C][C][N][Branch1][O][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][O] |
CCn1ncc(C(=O)OCC(=O)c2ccc(C(=O)O)cc2)c1-c1ccccc1 | 1,605,941,610 | [C][C][N][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1cn(CC(C)C)cn1 | 831,976,242 | [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][=Branch2] |
CCOC(=O)c1c(NC(=O)CN2CCN3C(=O)OC[C@H]3C2)sc(C(=O)NC)c1C | 763,715,777 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][S][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring2][Ring1][#Branch1][C] |
CC(C)OCc1nc([C@H](C)NC(=O)c2c[nH]c3cccc(-c4nn[nH]n4)c23)no1 | 1,603,357,027 | [C][C][Branch1][C][C][O][C][C][=N][C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][=C][Ring1][O][=N][O][Ring2][Ring1][Branch2] |
C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCCN2C(=O)c2cc(-n3ccnn3)ccc2F)C1 | 614,327,935 | [C][C@@H1][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][Ring2][Ring1][O] |
C#C[C@H](C)N(C)C(=O)c1ncccc1OCC=C | 491,711,166 | [C][#C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C] |
COc1cc(NC(=O)N2CCC[C@@H](CNC(=O)C(F)(F)F)C2)ccc1Cl | 290,822,036 | [C][O][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][Cl] |
Cn1nc(C(=O)N2CC[C@H](CNC(=O)Cc3cncnc3)[C@H]2c2cccnc2)cc1O | 1,804,646,660 | [C][N][N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][O] |
COc1cccc(C2(NCC(=O)N3CCO[C@H](c4ccc(F)cc4)C3)CCC2)c1 | 662,109,197 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][N][N][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] |
O=C(N[C@H]1CCc2c(Br)cccc21)N1CCC[C@H](C2OCCO2)C1 | 171,684,883 | [O][=C][Branch2][Ring1][C][N][C@H1][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][C@H1][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][Ring1][O] |
CCO/C=C/[C@](O)(CNC(=O)Cc1csc(S[C@@H](C)C(N)=O)n1)C(F)(F)F | 1,637,741,039 | [C][C][O][/C][=C][/C@][Branch1][C][O][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][S][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][=N][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] |
O=C(CN1CCCCS1(=O)=O)Nc1cccnc1OCc1ccccc1 | 888,285,198 | [O][=C][Branch1][=C][C][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](NC(=O)N1CCC(C(=O)NCC(F)(F)F)CC1)[C@@H]1CC2CCC1CC2 | 581,671,549 | [C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] |
CC[C@H]1C[C@H](CC(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)CCO1 | 273,020,909 | [C][C][C@H1][C][C@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][C][C][O][Ring2][Ring1][=Branch2] |
CC[C@H](C)NS(=O)(=O)c1cccc(NCc2cccc3nsnc23)c1 | 1,202,340,266 | [C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring1][P] |
C#CCCCCNC(=O)/C=C\c1cc2cnn(C(C)C)c2nc1O | 255,640,288 | [C][#C][C][C][C][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][O] |
CCCOc1cc(NC(=O)NC[C@@H]2CCC[C@@H](O)C2)c([N+](=O)[O-])cc1OCCC | 437,613,341 | [C][C][C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1][O][C][C][C] |
O=C(N[C@@H](c1ccccc1)C(F)(F)F)N1CCC[C@@H](N2CCCCC2=O)C1 | 732,884,359 | [O][=C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C@@H1][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][=N] |
O=C(CN1CCN([C@H]2CCCN(C(=O)CCn3ccnc3)C2=O)CC1)c1cccs1 | 1,853,932,090 | [O][=C][Branch2][Ring2][=Branch1][C][N][C][C][N][Branch2][Ring1][=Branch2][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][#C][=O][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
COCCc1nnc(N2C[C@H](C)O[C@@]3(CCO[C@H]3C)C2)n1Cc1cccs1 | 1,348,512,968 | [C][O][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][C][C][O][C@@][Branch1][Branch2][C][C][O][C@H1][Ring1][Branch1][C][C][Ring1][N][N][Ring1][P][C][C][=C][C][=C][S][Ring1][Branch1] |
O=C(O)[C@H]1CCCN(c2ccc(CNCc3cnn(-c4ccccc4)c3)o2)C1 | 1,594,916,245 | [O][=C][Branch1][C][O][C@H1][C][C][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][O][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2] |
Cc1nc(N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@H]2C[C@@H]2C)ccc1-c1nn[nH]n1 | 1,592,394,582 | [C][C][=N][C][Branch2][Ring1][#Branch2][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Ring2][Ring1][#Branch1][C][N][=N][NH1][N][=Ring1][Branch1] |
C=CC(=O)NCCC(=O)N1CCC[C@@H]([C@@H]2CCN(C(=O)OC(C)(C)C)C2)C1 | 837,027,751 | [C][=C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring2][Ring1][C] |
O=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)COc4ccc(F)cc4)C3)C2)C1 | 1,840,831,849 | [O][=C][C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=N] |
c1csc(Cn2c(-c3ncc[nH]3)nnc2N2CCC([C@@H]3CCCO3)CC2)c1 | 1,518,651,535 | [C][=C][S][C][Branch2][Ring2][Ring1][C][N][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O][=C][Ring2][Ring1][O] |
CCO[C@H](C)C(=O)N1CC[C@H]2CC[C@@H](C1)N2Cc1ccc(C#N)s1 | 1,439,814,233 | [C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1] |
COCC(=O)NC1CCN(C(=O)NC[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1 | 674,647,335 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] |
Cc1cc(C(=O)NCc2noc(C3CC3)n2)c(C)n1-c1ccccc1Br | 765,267,764 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Branch1][C][C][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
O=C(OC[C@@H]1CCC2(CCCCC2)O1)[C@H]1CCS(=O)(=O)c2ccccc21 | 792,819,636 | [O][=C][Branch2][Ring1][Ring1][O][C][C@@H1][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] |
Cc1nc(C)n(Cc2cccc(NC(=O)N3CC[C@H](COC(F)F)C3)c2)n1 | 477,057,086 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring2][Ring1][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][C][O][C][Branch1][C][F][F][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][#Branch2] |
CC1(C)CN(C(=O)CN2C(=O)[C@](C)(C3CC3)N=C2O)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 | 328,704,059 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2][O][C][C@][Branch1][O][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][O][Ring2][Ring1][O] |
CC(=O)N[C@H](CC(=O)O[C@H](C)C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1 | 804,336,677 | [C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC1CC(C(=O)N2[C@H]3CC[C@@H]2C[C@@H]3NC(=O)CN2CCCCCCC2=O)C1 | 997,498,137 | [C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][C][Ring1][Branch2][=O][C][Ring2][Ring1][#Branch2] |
COc1ccc(F)cc1CN1CCN(C(=O)c2ccncc2C(F)(F)F)CC1 | 433,171,111 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C] |
C[C@H](CNC(=O)N=c1[nH]nc(-c2c(F)cccc2Cl)s1)CN1CCCC1 | 481,899,238 | [C][C@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][=C][NH1][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][=N][C][N][C][C][C][C][Ring1][Branch1] |
C#C[C@@H](CC)Nc1cc(C)nc(C)c1C(=O)O | 230,023,074 | [C][#C][C@@H1][Branch1][Ring1][C][C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O] |
CC#CCCCC(=O)N1CCC[C@H](NC(=O)[C@@]2(C)C[C@@H]3C[C@@H]3C2)C1 | 1,283,467,749 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][Ring1][S] |