smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CO[C@H](C)C(=O)N1C[C@H]2[C@H](CNC(=O)CCc3nc[nH]n3)[C@H]2C1 | 1,427,148,757 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C@H1][Ring1][=C][C][Ring1][P] |
Cn1c(=O)c2sccc2n2c(COC(=O)c3ccc(N)c(Br)n3)nnc12 | 775,079,477 | [C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Br][=N][Ring1][Branch2][=N][N][=C][Ring2][Ring1][=Branch2][Ring1][P] |
CC[C@@H]1CN2CCC[C@H]2CN1C[C@@]12CNC[C@@H]1C2 | 2,078,022,685 | [C][C][C@@H1][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][C@@][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
COC[C@H]1CN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)C[C@@H]1C | 1,851,091,807 | [C][O][C][C@H1][C][N][Branch2][Ring2][=N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][=N][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][C][=N][Ring1][#C][C][=Ring2][Ring1][Ring2][C][C][C@@H1][Ring2][Ring1][N][C] |
CCc1cnn(C[C@H](O)C[C@H](C)COC)c1 | 1,903,635,294 | [C][C][C][C][=N][N][Branch1][=C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][C][C][O][C][C][=Ring1][=C] |
C[C@@H](CNC1CCC1)CN(C)C[C@H]1CCCO1 | 2,023,783,968 | [C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring2][C][N][Branch1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
Cc1[nH]ccc1C(=O)NC[C@@H](C)CNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]21 | 1,399,350,554 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2] |
CCCCC[C@H](C)NC(=O)NCC=CC(=O)O | 1,911,746,241 | [C][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][O] |
Cc1cccn(C[C@H](C)[C@H]2CCCCN2)c1=O | 829,261,910 | [C][C][=C][C][=C][N][Branch1][=C][C][C@H1][Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][#C][=O] |
COC(=O)c1c(C(=O)OC)c(-c2cccc(NC(=O)N[C@H](CO)[C@@H](C)O)c2)n2c1CCC2 | 1,465,327,695 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][O][=C][Ring1][S][N][C][=Ring2][Ring1][=Branch2][C][C][C][Ring1][Branch1] |
CCC(CC)[C@@H](Cn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)OC[C@H]2C1)N(C)C | 1,513,294,303 | [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring2][Branch1][C][N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][N][Branch1][C][C][C] |
O=C(Nc1nc2c(s1)CCCCC2)C(=O)N[C@@H]1CC[C@@H]2C[C@H]2C1 | 646,921,296 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@](C)(Cl)CCl | 1,799,275,299 | [C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][Cl][C][Cl] |
CC[C@H](F)C(=O)N[C@H]1CC12CCN(C(=O)c1ccccc1C)CC2 | 1,396,957,603 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C] |
CC(=O)N[C@]1(CNC(=O)c2cccc3c2COCC3)CCCC[C@@H]1C | 1,375,391,473 | [C][C][=Branch1][C][=O][N][C@][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Ring1][=Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring2][C] |
CC(=O)N1CCC(c2cc(Cl)ccc2N)=N1 | 13,584,759 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][=N][Ring1][=N] |
CCOC(C)(C)C[C@H]1CCOCC[C@@H]1O | 1,960,285,380 | [C][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][O][C][C][C@@H1][Ring1][#Branch1][O] |
C[C@@H]1O[C@H](C)C[C@H]1c1noc([C@]23C[C@H](CN2)C3)n1 | 2,072,445,063 | [C][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C@][C][C@H1][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][=Branch1][=N][Ring1][O] |
COc1ccccc1N1CC[C@@H](CNC(=O)C(=O)N2CCC[C@H](C3(C)OCCO3)C2)C1 | 804,082,703 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][O][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][#Branch1] |
CCC[C@@H]1C[C@@H](N(C)CC=CC(=O)O)CO1 | 1,986,866,939 | [C][C][C][C@@H1][C][C@@H1][Branch1][=N][N][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][O][C][O][Ring1][=N] |
CCCNC(=O)[C@@H]1COCCN1C[C@@H]1CCS(=O)(=O)C1 | 2,165,181,843 | [C][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
O=C(OCCSCC1OCCO1)c1ccccc1-n1cccc1 | 1,854,723,694 | [O][=C][Branch1][=N][O][C][C][S][C][C][O][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1] |
NC[C@@H]1CC[C@@H](NCC23CC(CCO2)C3)C1 | 1,939,066,826 | [N][C][C@@H1][C][C][C@@H1][Branch1][S][N][C][C][C][C][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][=C] |
CC[C@@H](COC)N1CC[C@H]2CC[C@H](N)[C@H]1C2 | 2,212,551,971 | [C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][C][C@H1][C][C][C@H1][Branch1][C][N][C@H1][Ring1][=Branch2][C][Ring1][#Branch1] |
Cc1c(NC[C@]2(CN)C[C@H]2C)cnn1C | 1,935,400,890 | [C][C][=C][Branch1][=N][N][C][C@][Branch1][Ring1][C][N][C][C@H1][Ring1][Branch1][C][C][=N][N][Ring1][=N][C] |
C[C@H](CNCC[C@@H]1CCCCO1)N(C)C(=O)c1cnoc1C1CC1 | 1,667,022,703 | [C][C@H1][Branch1][=N][C][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@H](CN)S(=O)(=O)N(C)[C@@H]1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 | 2,104,830,609 | [C][C@H1][Branch1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
CCCNc1nc(CC)nc(N(Cc2ccccc2)CC2CC2)c1C | 2,034,762,100 | [C][C][C][N][C][=N][C][Branch1][Ring1][C][C][=N][C][Branch2][Ring1][Ring1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][C] |
C=C(C)C(C)(C)C(=O)N(C)C[C@H]1CCCN1C(=O)c1cnn[nH]1 | 1,755,921,626 | [C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1] |
COCCNC[C@@H](C1CC1)N(C)C(=O)c1oc2c(F)cccc2c1C | 1,734,297,783 | [C][O][C][C][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C] |
O=C(N1CC(CNC(=O)C2(C3CCC3)CCC2)C1)C1(F)CCCC1 | 1,387,909,785 | [O][=C][Branch2][Ring1][=C][N][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Branch2][C][Ring1][S][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1] |
CN[C@@H]1CC[C@@H]1CNc1cccc2nnc(C)n12 | 2,053,167,236 | [C][N][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][=C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][#Branch2][Ring1][=Branch1] |
C=CCN1CC[C@@H](NC[C@@H](C)NC(=O)c2cc3c([nH]2)CCC3)C1=O | 1,754,248,517 | [C][=C][C][N][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] |
C[C@@H](CCNCC1CC2(CCC2)C1)NC(=O)c1ccc2nonc2c1 | 1,568,672,943 | [C][C@@H1][Branch2][Ring1][C][C][C][N][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
CO[C@@](C)(CNCCC(F)(F)CCO)COCc1ccccc1 | 1,995,531,323 | [C][O][C@@][Branch1][C][C][Branch1][#C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCn1nncc1CN(C)CCN(C)C(=O)[C@@H]1CC[C@@H]1C(N)=O | 1,406,120,229 | [C][C][N][N][=N][C][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][N][=O] |
CCc1ccncc1[C@@]1(N)CCC(C)(C)C[C@H]1OCc1ccccc1 | 2,043,768,170 | [C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@][Branch1][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@@H]1CCC[C@@H](N[C@@H]2CCN(c3ccc4nncn4n3)C2)CC1 | 623,651,044 | [C][C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Branch2][N][C@@H1][C][C][N][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
CCN[C@H]1CCOC[C@H]1N1CCN(S(=O)(=O)CC)CC1 | 2,143,490,189 | [C][C][N][C@H1][C][C][O][C][C@H1][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][O] |
N#Cc1ccc(F)c(CN2C[C@H]3[C@H](NC(=O)Cn4cncn4)[C@H]3C2)c1 | 962,472,252 | [N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][C][N][C][C@H1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C@H1][Ring1][N][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] |
Cn1cc(CC(=O)NC[C@@H]2CCN(C(=O)CCc3cnccn3)[C@H]2c2cccnc2)cn1 | 1,813,460,137 | [C][N][C][=C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#C] |
N#Cc1cccc(CN2[C@H]3CC[C@@H]2C[C@@H]3NC(=O)[C@H]2CNC(=O)N2)c1 | 1,095,946,078 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] |
C#CCNC(=O)[C@@H](C)N1CCC(NC(=O)CN2CCC(C)CC2)CC1 | 1,229,723,122 | [C][#C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P] |
CCN(CCN(C)C)C[C@@H]1C[C@@]12CCCOC2 | 2,021,250,793 | [C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C@@H1][C][C@@][Ring1][Ring1][C][C][C][O][C][Ring1][=Branch1] |
CC[C@@H]1CC[C@H](N2C[C@H]3CCO[C@@]3(CN)C2)C1 | 2,006,519,661 | [C][C][C@@H1][C][C][C@H1][Branch1][P][N][C][C@H1][C][C][O][C@@][Ring1][Branch1][Branch1][Ring1][C][N][C][Ring1][#Branch2][C][Ring1][#C] |
CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(CNC[C@H]2C[C@]23CCCOC3)C1 | 1,910,902,724 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@][Ring1][Ring1][Branch1][S][C][N][C][C@H1][C][C@][Ring1][Ring1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][P] |
CC(=O)CCC(=O)NC[C@H]1CCN(C(=O)CNC(=O)c2cc(C)on2)[C@H]1c1cccnc1 | 1,806,387,023 | [C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCc1cc(NC(=O)C(=O)N2CC[C@H]3CC[C@@H](C2)S3)ccc1F | 627,804,000 | [C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][S][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] |
CCO[C@@H](C(=O)N[C@@H]1CCN(C(=O)C2CC2)CC(C)(C)C1)C(C)C | 1,429,259,661 | [C][C][O][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C][C][Branch1][C][C][C] |
Cc1nccc(CNC[C@H]2C[C@@H](N(C)C)C2)n1 | 2,012,790,098 | [C][C][=N][C][=C][C][Branch1][P][C][N][C][C@H1][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][S] |
NCC(F)(F)CCNC(=O)[C@@H](F)C1CCC1 | 2,211,557,652 | [N][C][C][Branch1][C][F][Branch1][C][F][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][C][C][C][Ring1][Ring2] |
C#CCCNCC[C@H]1CCCN(C(=O)C2(F)CCOCC2)C1 | 1,753,548,513 | [C][#C][C][C][N][C][C][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][F][C][C][O][C][C][Ring1][#Branch1][C][Ring1][#C] |
Cc1c[nH]cc1C(=O)N(C)CCNCC1CCC1 | 1,267,469,319 | [C][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C][C][C][Ring1][Ring2] |
Cc1ccc(SCc2nnc(N3CCN(C(=O)C(C)(C)C)CC3)n2CC2(O)CC2)cc1 | 1,761,875,815 | [C][C][=C][C][=C][Branch2][Ring2][N][S][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][N][Ring1][P][C][C][Branch1][C][O][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][=C] |
CC(C)n1ncc(N[C@H](C)[C@H]2CCCOC2)c(Br)c1=O | 389,059,717 | [C][C][Branch1][C][C][N][N][=C][C][Branch1][=C][N][C@H1][Branch1][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1][=C][Branch1][C][Br][C][Ring1][S][=O] |
CC(C)c1nc(C(=O)N2CC[C@H](NCCOC3CCC3)C2)cs1 | 1,661,355,635 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][N][C][C][O][C][C][C][C][Ring1][Ring2][C][Ring1][=N][=C][S][Ring2][Ring1][Ring2] |
COc1ccc(OC)c(CN(CN2C[C@@H](C3CC3)CC2=O)C2CC2)c1 | 134,745,303 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][Branch2][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
C=C[C@@H](COC)NC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 | 1,331,969,308 | [C][=C][C@@H1][Branch1][Ring2][C][O][C][N][C][C@H1][Branch1][C][O][C][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][=C] |
C[C@@H]1CCO[C@@H]1C(=O)NC[C@H]1CC[C@H](N)CC1 | 1,905,645,803 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][C][N][C][C][Ring1][#Branch1] |
CCO[C@H]1CCCC[C@]12CNC(=O)N2CC | 1,977,527,434 | [C][C][O][C@H1][C][C][C][C][C@][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C] |
Nc1cn([C@H]2CCO[C@@]3(CCSC3)C2)nn1 | 86,918,084 | [N][C][=C][N][Branch1][P][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][N][=N][Ring1][#C] |
CCOC(=O)CC[C@@H](N)c1cc(C)co1 | 1,927,710,280 | [C][C][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1] |
CCc1ccc2c(c1)[C@H](N1CCNCC1)C(=O)N2 | 105,274,847 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N] |
CCOCCC(=O)N1CCC[C@H]2[C@H]1CCN2Cc1c(CC)noc1C | 1,484,451,972 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C] |
COc1nn(C)cc1[C@@H](O)C1=CCCCC1 | 1,979,979,565 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][C][C][C][Ring1][=Branch1] |
CNCc1cn(C[C@H]2CCc3nccn3C2)cn1 | 2,041,875,477 | [C][N][C][C][=C][N][Branch1][#C][C][C@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][C][=N][Ring1][#C] |
CC[C@H](CO)[C@](C)(NC(=O)OC(C)(C)C)c1ccc2ccccc2c1 | 1,927,301,238 | [C][C][C@H1][Branch1][Ring1][C][O][C@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
Cn1ncc(CN[C@@H]2[C@H]3CC[C@H]32)c1Cl | 1,955,448,703 | [C][N][N][=C][C][Branch1][N][C][N][C@@H1][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch1][=C][Ring1][N][Cl] |
C[C@@H]1CN(C(=O)c2ccc(O)nn2)C[C@@H]1CN=c1cc[nH]cc1C#N | 1,065,805,148 | [C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][C@@H1][Ring1][=C][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N] |
Cc1csc([C@H](N)[C@@]2(O)CCO[C@H](C)C2)c1 | 1,939,446,013 | [C][C][=C][S][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C@@][Branch1][C][O][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][#C] |
COc1cnc([C@@H]2CCCN2C(=O)/C=C/[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1O | 1,304,661,570 | [C][O][C][=C][N][=C][Branch2][Ring2][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][N][O] |
NC(=O)CSCC(=O)NNC(=O)c1ccc(Cl)cc1F | 747,429,106 | [N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
C#CC[C@@H](NC(=O)c1oc2ccccc2c1COC)C(=O)O | 910,052,379 | [C][#C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][O][C][C][=Branch1][C][=O][O] |
NC[C@]1(N2CC3(F)CC2C3)CCCOCC1 | 1,979,880,947 | [N][C][C@][Branch1][=C][N][C][C][Branch1][C][F][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][O][C][C][Ring1][=C] |
N#Cc1ccc(CN2CC[C@H](NC(=O)c3ccc[nH]3)[C@H](O)C2)cc1 | 1,090,067,234 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@H1][Branch1][C][O][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] |
CNCCOCCN(C)C[C@H]1CCCCS1 | 718,272,406 | [C][N][C][C][O][C][C][N][Branch1][C][C][C][C@H1][C][C][C][C][S][Ring1][=Branch1] |
CN1CC[C@H](C(=O)N2CCC[C@H]2CNCCn2cncn2)C1=O | 1,483,944,116 | [C][N][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring2][Ring1][Branch1][=O] |
O=C(C#CC1CC1)N1CC[C@H]2CC[C@@H](C1)N2Cc1nncs1 | 1,045,775,464 | [O][=C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][C][=N][N][=C][S][Ring1][Branch1] |
O=C(Nc1c(F)cc(Br)cc1F)N1CCCC[C@@H]1c1ccc(F)cc1F | 431,812,030 | [O][=C][Branch1][P][N][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
CCc1cnc(CCn2c(C(C)C)nnc2N2CCC(CN3CCOCC3)CC2)s1 | 1,694,551,979 | [C][C][C][=C][N][=C][Branch2][Ring2][Ring2][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][S][Ring2][Ring1][N] |
Cc1cc(C(=O)N(C)CCNC(=O)[C@@H]2CC[C@H]2C(N)=O)ncn1 | 1,415,579,033 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][Ring2][C][Branch1][C][N][=O][=N][C][=N][Ring2][Ring1][=Branch1] |
CC(C(=O)N[C@@H](C)CNC(=O)c1c(C)noc1C1CC1)=C1CCC1 | 1,284,286,218 | [C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][C][C][Ring1][Ring2] |
O=C1C(=Cc2cn(CCOc3ccc(Cl)cc3)c3ccccc23)SC(=S)N1Cc1ccco1 | 2,323,702,070 | [O][=C][C][=Branch2][Ring1][S][=C][C][=C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][S][C][=Branch1][C][=S][N][Ring2][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1] |
CNc1nccc(CN(C)C[C@H]2C[C@H]2C2CC2)n1 | 698,292,033 | [C][N][C][=N][C][=C][C][Branch1][P][C][N][Branch1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][=N][Ring1][S] |
COc1cccc([C@H](NC(=O)NC(C)(C)c2c(C)noc2C)c2ccccc2Cl)c1 | 498,029,679 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][N] |
Cc1cc(C(=O)NCC[C@H](C)NCc2cccc(Cl)n2)ccn1 | 1,266,180,961 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][=Branch1] |
C[C@H]1CC(=O)Nc2ccc(C(=O)N[C@H]3CCN(c4ccc(F)c(Cl)c4)C3=O)cc2N1 | 1,295,700,004 | [C][C@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][=N] |
CC(C)N(CCC(=O)O)Cc1cnccn1 | 693,769,573 | [C][C][Branch1][C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][=C][N][=C][C][=N][Ring1][=Branch1] |
O=c1[nH]c(CNCc2nccs2)cs1 | 231,696,172 | [O][=C][NH1][C][Branch1][O][C][N][C][C][=N][C][=C][S][Ring1][Branch1][=C][S][Ring1][=N] |
CCc1nc(NN)cc(NCCc2cccc(Br)c2)n1 | 313,864,762 | [C][C][C][=N][C][Branch1][Ring1][N][N][=C][C][Branch1][#C][N][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] |
CCN(C)c1cc([C@]2(C3CC3)CCCN2)ncn1 | 2,040,396,681 | [C][C][N][Branch1][C][C][C][=C][C][Branch1][#C][C@][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][N][Ring1][Branch2][=N][C][=N][Ring1][=C] |
COC(=O)c1cnc(CC2CCN(C(=O)c3c[nH]c4c(C)cc(F)cc4c3=O)CC2)s1 | 1,643,687,665 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring2][#Branch1][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][Ring1][N][=O][C][C][Ring2][Ring1][Branch1][S][Ring2][Ring1][O] |
CSCCCN(C)CC(=O)c1ccn(C)c1 | 300,875,245 | [C][S][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1] |
C#CCOCCC(=O)N1C[C@@H](C)[C@H](CNC(=O)c2cn(CC)cn2)C1 | 1,052,600,445 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=N][Ring1][#Branch1][C][Ring1][P] |
CC[C@H](NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC)C(=O)NCc1cccs1 | 1,530,269,206 | [C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][=C][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] |
CSC(C)(C)CN(C)C[C@@H]1OCC[C@H]1CO | 1,995,584,959 | [C][S][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][O] |
COC1(CS(=O)(=O)N[C@@H]2CCN(C)C(=O)C2)CCOCC1 | 1,772,947,024 | [C][O][C][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][C][O][C][C][Ring2][Ring1][Ring1] |
CC[C@H](N)CC(=O)NCC1CC(C)(C)C1 | 701,474,376 | [C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
CS[C@@H](C)C(=O)N(CCN(C)c1ccnc(C#N)n1)C(C)C | 1,125,399,844 | [C][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Branch1][C][C][C] |
CC(C)=CC(=O)NC[C@H]1CCC(C)(C)CN1CC(=O)NCC#N | 1,098,887,172 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][#N] |