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]