smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
---|---|---|
Cc1noc(C)c1[C@H](C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCC1 | 1,304,880,294 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][C][C][Ring1][Branch1] |
O=C([C@@H]1CCc2nnnn2CC1)N1CCCC[C@H]1[C@@H]1CCCN(C(=O)C(F)(F)F)C1 | 1,640,139,115 | [O][=C][Branch1][#C][C@@H1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][N][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N] |
CC(=O)NCCN(C(=O)COc1ccc(Cl)cc1)[C@@H](C)C(=O)OC(C)(C)C | 511,777,871 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Brc1cccc(-c2nn[nH]n2)c1N1CCO[C@H]([C@@H]2CCCO2)C1 | 1,588,324,468 | [Br][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][N][C][C][O][C@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O] |
C=C(Br)Cn1c([C@@H]2CCCCO2)nnc1N1CC[C@@H](COCCOC)C1 | 1,749,102,415 | [C][=C][Branch1][C][Br][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C@@H1][Branch1][#Branch1][C][O][C][C][O][C][C][Ring1][O] |
Cc1cc(F)ccc1NNC(=O)c1cnc(-c2ccccc2Cl)nc1 | 1,295,315,884 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][=N] |
C#C[C@H](Nc1nc(CCOC)ns1)C(C)C | 309,617,486 | [C][#C][C@H1][Branch1][#C][N][C][=N][C][Branch1][Branch1][C][C][O][C][=N][S][Ring1][=Branch2][C][Branch1][C][C][C] |
COC(=O)N1CCC(C(=O)Oc2ccc(Cl)c(Br)c2)CC1 | 857,625,980 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][Ring1][P] |
CC[C@H](C)c1nnc(N2CCN3C(=O)C(=O)NC[C@H]3C2)n1CCCOc1ccccc1C | 1,694,142,439 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Ring1][Branch2][C][Ring1][N][N][Ring1][P][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
O=C(NC1CCC(Nc2snc(Cl)c2-c2nn[nH]n2)CC1)c1cc[nH]c1 | 1,592,974,325 | [O][=C][Branch2][Ring1][S][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][C][Ring2][Ring1][C][C][C][=C][NH1][C][=Ring1][Branch1] |
C[C@H](CC(N)=O)C(=O)NC[C@H]1CCN(C(=O)c2ccnnc2O)[C@@H]1c1cccnc1 | 1,803,669,543 | [C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][O][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COCC[C@H](Cc1ccco1)NC(=O)N[C@@H](Cn1ccnc1)c1ccccc1 | 883,606,653 | [C][O][C][C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=CCC(CC=C)N[C@](C)(C(=O)O)[C@H](C)NC(=O)OC(C)(C)C | 1,904,413,306 | [C][=C][C][C][Branch1][Ring2][C][C][=C][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)N(C)CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)c2ccc([N+](=O)[O-])c3c2OCO3)CC1 | 1,832,420,323 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] |
CC[C@@H]1CCO[C@@H]1C(=O)NC[C@]12CCC[C@H]1CN(C(=O)CCn1cccc1)C2 | 1,009,512,230 | [C][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][P] |
C[C@@H]1[C@@H](NC(=O)C2(C(F)F)CC2)CCN1Cc1ccc(C#N)cc1 | 1,368,765,856 | [C][C@@H1][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1][C][C][N][Ring1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
C[C@H](NC(=O)C(=O)N[C@@H]1C[C@@H]2CCC(C)(C)c3cccc1c32)[C@H]1CCCCO1 | 500,775,180 | [C][C@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Ring1][=N][=C][Ring1][=Branch1][Ring1][N][C@H1][C][C][C][C][O][Ring1][=Branch1] |
COC(=O)c1ccc2c(c1)CN(C(=O)N[C@@H]1CCN(c3ccccc3F)C1=O)C2 | 609,573,451 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][C][Ring2][Ring1][=Branch1] |
CCN(CCC1CCN(C(=O)C(=O)Nc2ccc(C3CC3)nn2)CC1)CC1CC1 | 411,333,818 | [C][C][N][Branch2][Ring2][#Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2][C][C][C][C][Ring1][Ring1] |
O=C(NCC1(c2ccccc2F)CCC1)[C@@H]1CCS(=O)(=O)c2ccccc21 | 650,171,785 | [O][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] |
CC1=CC[C@@H](C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3ncccc3C(F)(F)F)CC2)CC1 | 1,829,390,555 | [C][C][=C][C][C@@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][S] |
O=C(NCc1ccnc(OC2CCOCC2)c1)C(=O)N(Cc1ccoc1)C1CC1 | 930,083,644 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
Cc1cn(-c2cccc(NC(=O)C(=O)NC[C@H]3CCC(F)(F)C3)c2)c(O)n1 | 430,323,926 | [C][C][=C][N][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][Branch1][C][O][=N][Ring2][Ring1][#Branch2] |
CCCN1C[C@@H](C(=O)Nc2ccnn2-c2ccc(Br)cn2)CC1=O | 415,567,030 | [C][C][C][N][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=O] |
CCOc1ccccc1C(F)(F)C(=O)N(CC)c1ccc(-c2nn[nH]n2)cc1 | 825,653,376 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] |
COC(=O)c1cc(S(=O)(=O)Nc2cnc(Cl)c(C(=O)O)c2)ccc1C | 1,777,121,664 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][C] |
O=C1C[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)/C=C/C4CCCCC4)CCO3)C2)CN1 | 1,839,184,295 | [O][=C][C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1][C][N][Ring2][Ring1][=N] |
Cc1ccccc1-n1nc(C)c(CNCC23CC(C(=O)O)(C2)C2(COC2)O3)c1C | 1,777,464,639 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=C][C][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Ring2][C][Ring1][#Branch1][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][O][Ring1][N][=C][Ring2][Ring1][Branch1][C] |
N#CCc1cnc2cccc(Cl)n12 | 74,375,433 | [N][#C][C][C][=C][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1] |
COc1ccccc1CCNC(=O)CC#N | 57,499,128 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][#N] |
COCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](c2nc(C)no2)C1 | 1,504,819,800 | [C][O][C][C][C][N][C][Branch1][=C][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][C][C][C][C@H1][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N] |
COc1cc(OC)cc(N2CC[C@H](NS(=O)(=O)Cc3csc(C)n3)C2)c1 | 682,836,805 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=C][N][C][C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][Branch2] |
CN(c1ncccc1C(=O)Nc1c(C#N)cnn1C)C1CCCCC1 | 1,852,709,060 | [C][N][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] |
C=CCO[C@@H]1CCN(c2nnc(CC)n2CCc2csc(C)n2)C1 | 1,705,923,592 | [C][=C][C][O][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2o1 | 4,412,569 | [O][=C][C][=C][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][#Branch2] |
C[C@H]1C[C@@H](NC(=O)NCc2ccc(C(=O)N(C)C)cc2)C(=O)N1c1ccccc1 | 175,346,542 | [C][C@H1][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCO[C@@H]1C[C@@H](NC(=O)Cc2ccc(O)cc2Cl)[C@H]1Oc1ccccc1 | 483,946,479 | [C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl][C@H1][Ring1][S][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])s1)Oc1ccc(Br)cc1 | 462,588,753 | [C][C@H1][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
Cc1nn(C)c(NCC[C@H](C)C2CC2)c1C#N | 1,944,587,077 | [C][C][=N][N][Branch1][C][C][C][Branch1][=N][N][C][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][#N] |
CO[C@@H]1CCC[C@H]([C@@H]2NC(=O)N(c3nn([C@H](C)c4ccccc4)cc3C)C2=O)C1 | 563,210,768 | [C][O][C@@H1][C][C][C][C@H1][Branch2][Ring2][=Branch1][C@@H1][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=N][N][Branch1][=N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O][C][Ring2][Ring1][O] |
CCO[C@H]1C[C@@](NS(=O)(=O)c2ccc3nc(C)oc3c2)(C(=O)O)C1(C)C | 1,328,182,244 | [C][C][O][C@H1][C][C@@][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1][Branch1][C][C][C] |
CNC(=O)[C@@]1(C(F)(F)F)CCN(C(=O)N[C@@H]2CCN(C(=O)COc3ccccc3)C2)C1 | 1,634,689,125 | [C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][O] |
O=C(NCCc1ccc(OCC(F)(F)F)nc1)NCC1CCSCC1 | 274,780,728 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][N][C][C][C][C][S][C][C][Ring1][=Branch1] |
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(CCO)[C@H](C)C3)CC2)c(C)c1 | 428,516,550 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][=N] |
C#CCCCC(=O)N(CCCNC(=O)c1c(C)nsc1C)C(C)C | 1,721,264,813 | [C][#C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][C][C][Branch1][C][C][C] |
COCC#CCNCc1cc2c(s1)CCCC2 | 1,997,201,291 | [C][O][C][C][#C][C][N][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
CO[C@]1(Cn2c(Cc3ccccn3)nnc2N2CCCN(C(=O)C(C)C)CC2)CCOC1 | 1,517,938,242 | [C][O][C@][Branch2][Ring2][Branch2][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][N][C][C][O][C][Ring2][Ring1][=C] |
CCOC(=O)c1nc2ccccn2c1NC(=O)N1CC[C@H](c2nccn2C)C1 | 888,566,679 | [C][C][O][C][=Branch1][C][=O][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][O] |
CC(C)[C@H](N)CCN(C)C(=O)C(=O)Nc1ccc(Sc2nccn2C)cc1 | 415,482,347 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][=N] |
N#C[C@]1(Nc2ccc(F)cc2)C[C@H]2COC[C@@H]21 | 1,940,423,828 | [N][#C][C@][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#C] |
C[C@H](NS(=O)(=O)c1cccs1)C(=O)N[C@H]1c2ccccc2CCC[C@@H]1C | 463,042,720 | [C][C@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][O][C] |
CN1C(=O)C[C@H](C(=O)N[C@H]2CCn3cncc3C2)[C@@H]1c1ccc(Cl)c(F)c1 | 623,305,968 | [C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C@@H1][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] |
CC(C)N(CCS(C)(=O)=O)C(=O)C(=O)NCc1cn(C)nc1-c1ccccc1 | 806,774,554 | [C][C][Branch1][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NCC(=O)NCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(F)cc1 | 766,862,939 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CN[C@@H](CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(CC(C)C)nn1C)C(=O)O | 1,796,477,862 | [C][N][C@@H1][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][O] |
C[C@H](C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccncn1)[C@H]1SC(=N)NC1=O | 1,796,985,266 | [C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][C@H1][S][C][=Branch1][C][=N][N][C][Ring1][=Branch1][=O] |
COc1cccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3cccc4ccccc34)CC2)c1F | 1,832,750,605 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][S][F] |
C/C=C/C=C\C(=O)N1CCC([C@@H]2C[C@@H](NC(=O)OC(C)(C)C)CCO2)CC1 | 840,512,031 | [C][/C][=C][/C][=C][\C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C@@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][=C][C][C][Ring2][Ring1][Ring2] |
CN([C@H]1CC(C)(C)OC1=O)S(=O)(=O)c1cc2ccccc2cc1C(=O)O | 1,606,072,727 | [C][N][Branch1][#C][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O] |
O=C([C@@H]1CCO[C@@H]1c1ccc(Cl)cc1)N1CCC(N2CC[C@@H](O)C2)CC1 | 1,549,496,965 | [O][=C][Branch2][Ring1][Ring1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][C][Ring1][N] |
FC(F)(F)c1cc(OCCN2CCCC2)ccc1CBr | 2,175,839,140 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][C][Br] |
CC1CCN([C@H](C)Cn2c(C(C)C)nnc2N(C)[C@H]2CCS(=O)(=O)C2)CC1 | 1,762,951,514 | [C][C][C][C][N][Branch2][Ring2][Branch1][C@H1][Branch1][C][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][N][Branch1][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2] |
O=C(N[C@@H]1CCCc2cc(-c3nn[nH]n3)ccc21)c1[nH]nc([N+](=O)[O-])c1Cl | 1,606,671,184 | [O][=C][Branch2][Ring1][=Branch2][N][C@@H1][C][C][C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][C][=C][Ring1][O][Ring1][#C][C][NH1][N][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Ring1][Branch2][Cl] |
C[C@@H]1CN(C(=O)Nc2ccccc2OCCF)CCN1c1nccn2cnnc12 | 296,925,422 | [C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][F][C][C][N][Ring2][Ring1][Ring1][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1] |
CCN(Cc1nc(O)c2ccccc2n1)C(=O)C(=O)Nc1ccc(F)c(OC)c1 | 445,041,945 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
Cn1cncc1CN(CCC#N)CCC#N | 336,667,879 | [C][N][C][=N][C][=C][Ring1][Branch1][C][N][Branch1][Branch1][C][C][C][#N][C][C][C][#N] |
O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1ccc2n[nH]nc2c1 | 143,767,084 | [O][=C][Branch2][Ring1][O][N][C][C][=C][C][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][S][C][C][=C][C][=N][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
COc1ccccc1C1(CNC(=O)c2ccc(F)c(S(N)(=O)=O)c2)CCC1 | 759,430,005 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][C][C][C][Ring2][Ring1][Ring1] |
CN(CC(=O)N(Cc1cccnc1)Cc1ccco1)c1ncnc2nc[nH]c12 | 107,040,230 | [C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] |
CC(C)[C@H](C#N)C(=O)N1CC[C@@H](C#N)CC12CC2 | 2,260,356,130 | [C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][#N][C][C][Ring1][Branch2][C][C][Ring1][Ring1] |
CNC(=O)OCCOC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 | 809,059,748 | [C][N][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][S][Ring1][S] |
COCCN(Cc1ccc(-c2nn[nH]n2)cc1)C(=O)CCc1ccc(OC)cc1 | 1,591,427,956 | [C][O][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CCc1ccccc1NC(=O)[C@H](C)N1CCCN(C(=O)c2ccsc2)CC1 | 54,363,784 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=C] |
Cc1nn(CC(F)(F)F)c(C)c1[C@@H](C)NC(=O)C(=O)N(C)C1CCCCC1 | 584,014,981 | [C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
C#CCCCCC[C@@H](O)[C@H]1C[C@H](OC)CN1C(=O)OC(C)(C)C | 1,979,684,046 | [C][#C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](OCc1ccc(F)cc1)C(=O)OCc1ccc(OC2CCOCC2)nc1 | 835,240,531 | [C][C@H1][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][=N] |
O=C(N[C@H](Cc1ccccc1)[C@@H](O)C(F)(F)F)C1=CC=CN2CCS(=O)(=O)N=C12 | 1,644,470,552 | [O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][N][Ring1][Branch2] |
Cn1cccc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)C(C)(C)F)CC2)c1=O | 1,824,716,010 | [C][N][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][C][Ring1][N][C][Ring2][Ring1][#Branch2][=O] |
CO[C@H](C(=O)N[C@H](CNc1nc(C)ccc1-c1nn[nH]n1)CC(C)C)C(C)C | 1,604,996,741 | [C][O][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C][N][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CCN(CC)[C@H](CNC(=O)N1CC[S@](=O)CC[C@H]1C)c1ccccc1Cl | 377,055,130 | [C][C][N][Branch1][Ring1][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][S@][=Branch1][C][=O][C][C][C@H1][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
C#CC[C@@H](O)[C@H]1CC[C@H](C)CC1 | 1,953,405,715 | [C][#C][C][C@@H1][Branch1][C][O][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1] |
COc1cccc(Oc2ccc(CNC(=O)NC[C@@H](O)c3ccccc3)cn2)c1 | 43,050,459 | [C][O][C][=C][C][=C][C][Branch2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O] |
Cc1ccc(C)c(OCC(=O)NC[C@@H]2CCN(C(=O)CCc3ccc(C#N)cc3)[C@@H]2c2cccnc2)c1 | 1,804,158,980 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=N][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C@@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2] |
CC(C)(C)CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)c2cnsn2)CC1 | 1,826,332,851 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1][C][C][Ring1][=N] |
COc1ccc(C)cc1[C@]1(C)NC(=O)N(CC(=O)N2CCC[C@@H]3CN(C)CC[C@H]32)C1=O | 771,432,787 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][N][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][O][C][Ring2][Ring1][Branch1][=O] |
CNC(=O)N1CCN(c2nnc(CC3CC3)n2C[C@@H]2CCN(CC(F)(F)F)C2)CC1 | 1,767,834,636 | [C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch2] |
O=C(Nc1cc([C@@H]2CCCCN2C(=O)[C@@H]2C[C@H]2c2ccccc2)[nH]n1)[C@@H]1CCc2ccccc2C1 | 1,822,126,915 | [O][=C][Branch2][Ring2][=Branch1][N][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][=Branch1][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CCN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1 | 22,943,673 | [C][C][N][C][C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Branch2] |
C=C(Br)COC1(C(C)C)COC1 | 2,242,114,226 | [C][=C][Branch1][C][Br][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][O][C][Ring1][#Branch1] |
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)NC[C@H](c1cccc(F)c1)N(C)C | 444,877,249 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][C][C][C] |
C[C@H]1CN(C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2O1 | 521,150,560 | [C][C@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch2] |
C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H](C)CS(C)(=O)=O)n1CCC1(C)CC1 | 1,741,905,039 | [C][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][N][=C][Branch2][Ring1][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][=C][C][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
CSc1ccc(NC(=O)NCCO[C@H]2CCOC2)cc1Br | 931,991,099 | [C][S][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Br] |
O=C(CN1CCCC1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 | 31,648,909 | [O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
O=C(N[C@@H]1CCN(c2ccccn2)C1)N[C@@H](C(=O)O)c1cc(F)ccc1F | 909,081,531 | [O][=C][Branch2][Ring1][Ring1][N][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
CC1(C#N)CCN(C(=O)NCc2cccc(Cn3ccnc3)c2)CC1 | 355,804,222 | [C][C][Branch1][Ring1][C][#N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Branch2] |
O=C(C#CC1CC1)NCC1[C@@H]2CN(CC/C=C\c3ccccc3)C[C@@H]12 | 1,506,773,938 | [O][=C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][N][C][C][C@@H1][C][N][Branch1][=N][C][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][Ring1][#C] |
N#Cc1cccc(CCC(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)C24CC(c5ccccc5)(C2)C4)C3)c1 | 1,792,942,018 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][P][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Ring2][C][Ring1][#Branch2][C][Ring1][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][S] |
COc1ccc(-n2cc(O)c(C(=O)Nc3cc(C)cc(-c4nn[nH]n4)c3)n2)cc1 | 1,591,570,948 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][N][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@H](CN2CCCC2)C1 | 126,938,602 | [C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][O] |