smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
Cc1ccc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1C(N)=O | 26,768,418 | [C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O] |
CC(C)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCCCCO)CC1=O | 1,741,564,022 | [C][C][Branch1][C][C][C][N][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][C][C][C][C][O][C][C][Ring2][Ring1][=Branch2][=O] |
COc1ccc(N2C[C@@H](NC(=O)c3nc(Br)cs3)CC2=O)cc1 | 853,831,227 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] |
O=C(/C=C/c1ccc[nH]1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1 | 783,686,708 | [O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][#C] |
C[C@@H]1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)Cc2ccccc21 | 915,276,908 | [C][C@@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] |
CN1CCC(N(C)c2ccccc2CN2CC(c3cc(C(=O)O)n[nH]3)C2)CC1 | 1,606,215,032 | [C][N][C][C][C][Branch2][Ring2][Ring2][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][#C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][NH1][Ring1][Branch2][C][Ring1][N][C][C][Ring2][Ring1][O] |
Cc1ccccc1[C@@H]1C[C@H]1C(=O)N1C[C@H]2CCN(C(=O)c3ccoc3C)C[C@H]21 | 972,390,674 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C@H1][Ring1][=C][Ring1][S] |
Cc1nc[nH]c1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C/c3ccccc3)[C@H]2C1 | 1,786,566,124 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][P][C][Ring2][Ring1][Branch1] |
CCC1(CNC(=O)C(=O)Nc2ccc(OCC(=O)O)c3ccccc23)CCCC1 | 829,061,011 | [C][C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][O] |
C#Cc1ccc(C(=O)N2CCCC[C@H]2CN(C)C[C@@H](F)CC)cn1 | 1,691,798,354 | [C][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][C@@H1][Branch1][C][F][C][C][C][=N][Ring2][Ring1][=Branch1] |
C=C(C)CCN[C@@H](C)C1CCN(C(=O)c2cc(OCC)no2)CC1 | 1,267,489,755 | [C][=C][Branch1][C][C][C][C][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][Ring2][O][C][C][=N][O][Ring1][Branch2][C][C][Ring1][S] |
CC#CCN(CC(=O)c1cn(C)nc1C(F)F)C(=O)OC(C)(C)C | 2,307,433,952 | [C][C][#C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)c1cnc(F)c(Cl)c1)CC2 | 933,496,588 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S] |
CC[C@@H]1CCC[C@H]1NC(=O)N1CCNC(=O)[C@@H]1c1ccc(Br)cc1 | 1,564,360,965 | [C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
N#C[C@H]1C[C@H]1C(=O)N1CCCC[C@@H]1COC(=O)NC1CCCCC1 | 1,361,850,840 | [N][#C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)[C@@H]1CCCN1c1ccccc1 | 491,763,925 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1CN(Cc2ccns2)C[C@H]1CNC(=O)[C@@H]1C[C@H]1c1cccc(F)c1F | 1,093,208,698 | [C][C@@H1][C][N][Branch1][=Branch2][C][C][=C][C][=N][S][Ring1][Branch1][C][C@H1][Ring1][O][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] |
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CCCN(S(=O)(=O)CC)C1 | 516,074,398 | [C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][O] |
CC[C@H](C)n1nccc1C(=O)N1CCCC[C@H]1COC(=O)N[C@H]1CCOC1 | 1,262,799,187 | [C][C][C@H1][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Ring1][Branch1] |
C[C@@H](c1nnnn1C)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)C1(Cc2ccccc2)CC1 | 1,110,678,605 | [C][C@@H1][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2] |
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(CC)CCNC(=O)[C@@H]1CCCC12CC2 | 1,581,124,477 | [C][=C][Branch1][C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
CCS[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(NC(=O)COC)cc2)C1 | 748,991,549 | [C][C][S][C@@H1][C][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][=C][Ring1][N][C][Ring2][Ring1][Branch2] |
Cc1nccn1-c1ncccc1CNC(=O)c1cnn(-c2ccccc2Cl)c1 | 747,416,508 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N] |
Cc1cc(Cl)c(Br)cc1C(=O)N[C@H]1CCc2nc(NC(=O)C3(C#N)CC3)sc2C1 | 1,814,475,552 | [C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][S][C][=Ring1][=N][C][Ring1][P] |
Cc1cccc(C(=O)N2CC[C@@H](CNC(=O)c3ccccc3C(F)(F)F)[C@H]2c2cccnc2)c1F | 1,811,768,568 | [C][C][=C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][P][F] |
CC1(C)CN(C(=O)C(=O)Nc2cccc(C[S@@](=O)C(C)(C)C)c2)CCO1 | 116,572,946 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][S@@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][C][C][O][Ring2][Ring1][=Branch2] |
C=C[C@@](C)(CCOC)C(=O)N1CC(N(C)C(=O)C(C)(C)CCC)C1 | 1,747,985,994 | [C][=C][C@@][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=C] |
Cc1ccc(OCc2nnc(N3CCC[C@H](CF)C3)n2C[C@@H]2CCOC2)cc1 | 1,335,434,984 | [C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][=N][N][=C][Branch1][=N][N][C][C][C][C@H1][Branch1][Ring1][C][F][C][Ring1][Branch2][N][Ring1][=N][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
CN(C)c1ccc(Cl)cc1NC(=O)C(=O)NCCNC(=O)CC1CCCC1 | 492,763,691 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] |
Cc1cc(C(=O)N2CCOCC2)ccc1NC(=O)N1CCN(CC2CC2)CC1 | 125,356,846 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2] |
COC(=O)Cc1sc(NC(=O)c2ccc(C(=O)O)o2)nc1-c1ccccc1 | 1,610,188,058 | [C][O][C][=Branch1][C][=O][C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][=N][C][=Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(NC[C@@]1(Cc2ccc(F)cc2)CCC[C@H]1O)c1c[nH]nc1-c1ccccn1 | 572,656,383 | [O][=C][Branch2][Ring1][=Branch2][N][C][C@@][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C@H1][Ring1][=N][O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCN(c1nccnc1C#N)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 | 2,006,295,905 | [C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
Cc1ccc(C(=O)N2CCC3(CC2)CNC(=O)c2ccccc2O3)c2c1CCC2 | 928,112,082 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][C][C][C][Ring1][Branch1] |
N#Cc1ccc(CS(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c(F)c1 | 481,043,407 | [N][#C][C][=C][C][=C][Branch2][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring1][S][C][Branch1][C][F][=C][Ring2][Ring1][O] |
CC(C)Cn1c(C(F)F)nnc1N1CCC(NC(=O)c2ccsc2)CC1 | 1,343,646,077 | [C][C][Branch1][C][C][C][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][=C][Ring1][Branch2][N][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=C] |
CC(C)CCN1CCC(CNC(=O)N2CCO[C@@H](C(=O)OC(C)(C)C)C2)CC1 | 610,573,413 | [C][C][Branch1][C][C][C][C][N][C][C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] |
COCc1oncc1C(=O)NC1(c2ccc(NC(=O)[C@@H]3CCC[C@@H]4CCCC[C@H]43)cc2)CCC1 | 1,789,192,119 | [C][O][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch1] |
CC(C)CO[C@H](C)c1noc(COC(=O)c2ccc3c(c2)NC(=O)CS3)n1 | 744,454,923 | [C][C][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][=N][Ring2][Ring1][Ring2] |
CS(=O)(=O)c1cccc(NS(=O)(=O)c2c(Cl)nc3sccn23)c1 | 321,324,785 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][Ring1] |
Cc1ccc(NC(=O)C(=O)N2C[C@@H](C)O[C@]3(CCOC3)C2)c(Br)c1 | 280,294,372 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][O][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch1] |
COC[C@@H]1CCCN(c2nnc(-c3cccc(C#N)c3)n2CCCO[C@@H]2CCOC2)C1 | 1,301,265,700 | [C][O][C][C@@H1][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Ring1][=N][C][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][N] |
NC(=O)CC1CCN(c2nnc(-c3ccccc3)n2CCN2CCCC2)CC1 | 1,731,195,699 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch2] |
C#C[C@@H](C)[C@H](CCCC=C)NC | 1,953,718,565 | [C][#C][C@@H1][Branch1][C][C][C@H1][Branch1][=Branch1][C][C][C][C][=C][N][C] |
Cn1ccnc1CNc1ncc(C(F)(F)F)cc1I | 601,114,658 | [C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][I] |
Cc1cc(C(=O)NC[C@@H]2CCN(C(=O)c3cc(Cl)c(Cl)cc3F)[C@@H]2c2cccnc2)c(C)o1 | 1,805,566,331 | [C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][S] |
O=C(C(=O)N1CCCC[C@H]1c1cc(NC(=O)C2CC(O)C2)n[nH]1)c1ccccc1 | 1,814,799,308 | [O][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][Ring1][Branch1][=N][NH1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(O)NCCCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 | 739,967,057 | [O][=C][Branch1][C][O][N][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=C] |
Cc1csc(CCCNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)n1 | 1,318,322,324 | [C][C][=C][S][C][Branch2][Ring1][#C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][=Branch2][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][N][=O][=N][Ring2][Ring1][=Branch2] |
O=C(O)CN(Cc1cc(Cl)ccc1O)C(=O)[C@H]1CCc2cccnc21 | 911,360,821 | [O][=C][Branch1][C][O][C][N][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] |
CCC[C@H](CCCl)CNC(=O)c1ccc(Br)c(OC)c1 | 2,192,156,198 | [C][C][C][C@H1][Branch1][Ring2][C][C][Cl][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1 | 502,678,999 | [C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] |
C[C@H](Cc1cnc2ccccc2n1)C(=O)O[C@H]1CCCC[C@H]1n1ccc([N+](=O)[O-])n1 | 815,981,327 | [C][C@H1][Branch1][S][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2] |
COC(=O)c1ncsc1S(=O)(=O)N1CCC[C@H](Nc2ccccc2)C1 | 274,126,007 | [C][O][C][=Branch1][C][=O][C][N][=C][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
COC(=O)C1(C(=O)NC2(c3ccc(NC(=O)c4ncc[nH]4)cc3)CCC2)CC1 | 1,787,183,447 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][=C][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] |
CCn1c(-c2ccc(OC)cc2)nnc1N1CC[C@H]2[C@@H](CCCN2C2CC2)C1 | 1,340,050,699 | [C][C][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][N][=C][Ring1][=N][N][C][C][C@H1][C@@H1][Branch1][N][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N] |
C=CCCCNc1cc(F)nc(F)n1 | 690,777,624 | [C][=C][C][C][C][N][C][=C][C][Branch1][C][F][=N][C][Branch1][C][F][=N][Ring1][Branch2] |
O=C(Nc1cccnc1-n1cccn1)C(=O)N[C@@H]1CCOC2(CCCCC2)C1 | 130,504,528 | [O][=C][Branch1][P][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O] |
CCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)OC(=O)NC21CCC1 | 1,695,354,202 | [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][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][C][C][Ring1][Ring2] |
COc1cc(NC(=O)NC[C@H](C)c2ccc(F)cc2)cc(S(C)(=O)=O)c1 | 490,643,671 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2] |
C=CC(C)(C)CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@H](OC)C1CCCC1 | 1,688,696,130 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C][C][C][C][Ring1][Branch1] |
COc1ccc2cc(C(=O)N3CCC[C@@H](c4nncn4C(C)C)C3)cnc2c1 | 906,610,492 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][=C][C][=N][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] |
CON(CC1CCOCC1)C(=O)C(=O)Nc1cc(Cl)c(C)cc1Cl | 802,616,532 | [C][O][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl] |
CCOc1cc(F)ccc1NC(=O)C(=O)N[C@H]1C[C@@H](OC(C)(C)C)C12CCC2 | 658,731,158 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring2] |
CC[C@@H](CO)c1nnc(N2CC[C@@H](C(F)(F)F)C3(CCOCC3)C2)n1C | 1,338,986,292 | [C][C][C@@H1][Branch1][Ring1][C][O][C][=N][N][=C][Branch2][Ring1][N][N][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][N][Ring2][Ring1][Ring2][C] |
CSc1nsc(NC(=O)NCC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1 | 762,953,689 | [C][S][C][=N][S][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][#Branch1] |
C[C@H](CN(C)C(=O)OC(C)(C)C)Cn1c(-c2cccnc2)nnc1N(C)Cc1cccc(C#N)c1 | 1,288,579,602 | [C][C@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] |
CCn1c(-c2ccc(-c3nn[nH]n3)cc2)nnc1N(C)Cc1ccc(F)c(F)c1 | 1,609,256,852 | [C][C][N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][=N][N][=C][Ring1][S][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
Cc1nc(-c2cccnc2)nc(O)c1CCC(=O)N(Cc1ccccn1)C(C)C | 621,090,746 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][C][O][=C][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C] |
Cc1cc(-c2noc([C@H](C)OC(=O)CCOC[C@@H]3CCCO3)n2)ccc1F | 919,151,940 | [C][C][=C][C][Branch2][Ring1][S][C][=N][O][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][F] |
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)cc1 | 8,826,748 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N][C@@H1][Ring1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CCC[C@](C=O)(CC)CN1CC(C(C)(C)O)C1 | 2,250,379,902 | [C][C][C][C@][Branch1][Ring1][C][=O][Branch1][Ring1][C][C][C][N][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2] |
CC[C@@]1(C(=O)Nc2cc(C(N)=O)ccc2C)CCCN1C(=O)OC(C)(C)C | 271,336,726 | [C][C][C@@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][C][C][C][C][N][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CS(=O)(=O)c1ccccc1CCNC(=O)NC1([C@H]2CCCCO2)CCC1 | 926,330,823 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][#Branch2] |
CC(C)[C@H](C(=O)N1CCC(S(=O)(=O)c2nccn2C)CC1)N1Cc2ccccc2C1=O | 1,851,297,386 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] |
COc1cccc(N2CCC[C@@H](NC(=O)c3cnc(C4CCNCC4)[nH]3)C2)c1 | 1,552,698,439 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][NH1][Ring1][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2] |
CN(C[C@H](O)CC#N)C1C[C@@H]2CCCC[C@H]2C1 | 2,024,771,872 | [C][N][Branch1][=Branch2][C][C@H1][Branch1][C][O][C][C][#N][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
C=C(C)CN(C)C(=O)Nc1ccnnc1 | 334,510,934 | [C][=C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][=C][Ring1][=Branch1] |
COCC[C@@H](NC(=O)N1CC[C@@](C)(NC(=O)C(F)(F)F)C1)c1ccco1 | 868,486,915 | [C][O][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] |
CC(C)OCC(=O)N1CCC([C@H]2CCCCN2C(=O)c2ccc(-c3ccc(F)cc3)cc2F)CC1 | 1,830,805,845 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][F][C][C][Ring2][Ring1][N] |
N#Cc1ccc(CNC2C[C@H]3[C@H](C2)C3(F)F)nc1 | 1,972,389,771 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][N][=C][Ring1][S] |
CCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](CO)C2)c(OC)c1 | 1,309,591,780 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] |
CCNC(=O)N1CCN(c2nnc([C@H](C)CC)n2CCNC(=O)c2cc[nH]n2)CC1 | 1,502,441,749 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring2][Ring1][=Branch2] |
COc1ccc(C2(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)CCOCC2)cc1 | 140,984,626 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][C][C][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] |
Cn1nccc1C#CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C2(CCC2)C1 | 2,319,359,136 | [C][N][N][=C][C][=C][Ring1][Branch1][C][#C][C][=Branch1][C][=O][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#C] |
Cc1ncc(CC(=O)N2CC[C@@]3(CN(C(=O)Cc4ccccc4)CCO3)C2)s1 | 1,784,436,764 | [C][C][=N][C][=C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][Ring1][S][Ring2][Ring1][O] |
C#CCC1(C(=O)NCCN(CC)Cc2ocnc2C)CCCCC1 | 1,731,815,945 | [C][#C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][O][C][=N][C][=Ring1][Branch1][C][C][C][C][C][C][Ring2][Ring1][Branch1] |
Cc1nc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CC[C@@H](C(=O)N(C)C)O2)c(C)o1 | 1,005,491,639 | [C][C][=N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][N] |
C[C@@H]1CCCCN1C[C@H]1CCCN(c2snc(Cl)c2-c2nn[nH]n2)C1 | 824,938,203 | [C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C@H1][C][C][C][N][Branch2][Ring1][C][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring1][P] |
CS(=O)(=O)c1ccc(OCCCC(=O)Nc2cc3n(n2)CCCC3)cc1 | 286,136,837 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] |
C[C@@H]1CCCC[C@@H]1OCC(=O)N(C)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21 | 333,448,079 | [C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N] |
CCOC(=O)Cc1nnc(NC(=O)c2ccc3[nH]c4c(c3c2)CN(C)CC4)s1 | 597,429,882 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch1][C][C][C][C][Ring1][=Branch2][S][Ring2][Ring1][=Branch1] |
CC(=O)c1ccc(NC(=O)N[C@H]2CCCN(c3ccccc3Cl)C2=O)nc1 | 455,140,490 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=O][N][=C][Ring2][Ring1][Branch2] |
CCOC(=O)C1(CC(=O)NCc2ccc(CN3CCC(O)CC3)cc2)CCC1 | 476,401,945 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][C][C][Ring2][Ring1][#Branch1] |
Cc1cnc(CCNS(=O)(=O)Cc2ccccc2Br)c(C)c1 | 655,634,515 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] |
C=C[C@@](C)(CC)C(=O)NC[C@@H](CC)NC(=O)c1cc(C2CC2)nn1C | 1,356,922,005 | [C][=C][C@@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C] |
Cc1ccc(CNC(=O)c2nccc(Cl)c2F)c(-n2cc(Cl)cn2)n1 | 1,338,770,682 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][Branch1][O][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] |
C[C@@H]1CCN(CCCCC#N)C[C@@H]1C(=O)O | 693,473,685 | [C][C@@H1][C][C][N][Branch1][#Branch1][C][C][C][C][C][#N][C][C@@H1][Ring1][N][C][=Branch1][C][=O][O] |
Cc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)OC3)sc1Br | 808,124,952 | [C][C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][S][C][=Ring2][Ring1][Ring1][Br] |
CC(C)c1nn2ccccc2c1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C1(F)CC1 | 1,801,477,495 | [C][C][Branch1][C][C][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][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][Branch1][C][F][C][C][Ring1][Ring2] |