smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COC(OC)[C@@H](C[C@H]1CCC2(CC2)C1)NN | 1,980,457,745 | [C][O][C][Branch1][Ring1][O][C][C@@H1][Branch1][#C][C][C@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch1][N][N] |
CO[C@@H]1CN(c2nnc(-c3ccc(Cl)nc3)n2Cc2ccc(C(N)=O)cc2)CC1(C)C | 1,300,807,848 | [C][O][C@@H1][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][O][Branch1][C][C][C] |
COc1cc(C)ncc1C(=O)NC[C@@H]1CC[C@H](Br)C1 | 1,927,255,082 | [C][O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][C][Br][C][Ring1][=Branch1] |
CCn1nc(C)c(C(=O)N2CC[C@H](C)[C@H]2CBr)c1C | 2,131,275,294 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][Br][=C][Ring1][S][C] |
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@](C)(O)CN2Cc3ccccc3C2=O)cc1 | 787,948,814 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][O] |
Cc1cc(CC(=O)NC2CCN(C3CCN(C(=O)CC(F)(F)C(=O)O)CC3)CC2)on1 | 1,833,731,994 | [C][C][C][=C][Branch2][Ring2][#C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][O][N][=Ring2][Ring1][=C] |
N#CC1(NC(=O)c2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)CC1 | 1,253,677,874 | [N][#C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)NCc1ccc(Cn2ccccc2=O)cc1 | 747,832,533 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C] |
Cc1ccc([C@H](O)[C@H](N)C[C@@]23CCOC[C@H]2C3)cc1Br | 2,194,457,780 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C@@][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Br] |
CC#CCN1CC[C@H](NC(=O)c2cccc(C(=O)N(C)C)c2)[C@H](O)C1 | 1,090,733,307 | [C][C][#C][C][N][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C@H1][Branch1][C][O][C][Ring2][Ring1][Branch1] |
CC(C)(C)OC(=O)NC1(c2noc(C[C@H]3C[C@H]4CC[C@H]3O4)n2)CC1 | 903,506,511 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][=N][Ring1][=N][C][C][Ring1][S] |
C[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N1C[C@H](C)C[C@@H]1C(=O)O | 2,159,271,817 | [C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O] |
COc1cc(F)c(Br)cc1S(=O)(=O)NCc1ccc2c(c1)OCCCO2 | 1,561,213,581 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] |
CC(C)C[C@H](Cn1c([C@@H]2CCOC2)nnc1N1CCc2ccc(Cl)nc2C1)N(C)C | 1,692,050,863 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][Ring1][C][N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Ring1][O][N][Branch1][C][C][C] |
CO[C@H]1CC[C@@H](NCCCN2CCCC2)C1 | 235,031,967 | [C][O][C@H1][C][C][C@@H1][Branch1][N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][=C] |
Nc1ccc(F)c(F)c1O[C@@H]1CCCNC1 | 259,737,021 | [N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][O][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
CNC(=O)c1ccc(CN2CCC[C@@H]2c2noc(C(C)C)n2)cc1 | 109,004,575 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] |
CCOC(=O)[C@@H](C[C@@H](C)CC)NS(=O)(=O)c1cc(N(C)C)ccc1Br | 1,666,126,514 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][Br] |
COc1ccc(CNC2CCN(S(N)(=O)=O)CC2)nn1 | 698,673,342 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][=N][Ring2][Ring1][C] |
O=C(O)[C@@H]1CC[C@H](CNC[C@@H]2CC[C@H]3C[C@H]32)O1 | 1,908,710,357 | [O][=C][Branch1][C][O][C@@H1][C][C][C@H1][Branch1][=C][C][N][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][O][Ring1][=C] |
COc1nccc([C@H](N)c2ccccn2)c1F | 310,234,685 | [C][O][C][=N][C][=C][C][Branch1][=N][C@H1][Branch1][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][F] |
COC[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCN(c2nc(C)cc(C)n2)CC1)OC | 1,749,327,544 | [C][O][C][C@@H1][Branch2][Ring2][#C][C][N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][N][=C][Ring1][=N][N][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C][O][C] |
C[C@H](c1ccc(F)cc1F)N1CCN(c2nnc(C(C)(C)C)n2C[C@H]2COCCO2)CC1 | 1,751,071,678 | [C][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] |
COC(=O)N(C)CCNCC[C@H]1CO[C@H](C)C1 | 1,997,107,819 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
CNC(=O)C1(C(=O)NC[C@H](C)N(C)C(=O)c2cnn[nH]2)CCC1 | 1,678,272,077 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CCNC(=O)N(C)c1cccc(NC(=O)N[C@@](C)(CC(=O)OC)c2cccc(OC)c2)c1 | 483,396,302 | [C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch2] |
Cc1cncc([C@H](C)N2[C@@H](C)[C@@H](C)NC[C@H]2C)n1 | 2,316,037,480 | [C][C][=C][N][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C@H1][Ring1][Branch2][C][=N][Ring1][P] |
CC[C@H]1NC[C@H]1N(C)CC12CC(C)(CO1)C2 | 1,991,539,716 | [C][C][C@H1][N][C][C@H1][Ring1][Ring2][N][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
O=C(c1cccc(C[S@](=O)[C@@H]2CCc3c(Cl)cc(Cl)cc32)c1)N1CCCCC1 | 443,451,837 | [O][=C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][S@][=Branch1][C][=O][C@@H1][C][C][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][Ring2][N][C][C][C][C][C][Ring1][=Branch1] |
Cc1cc(C(=O)NC[C@H](C)NC(=O)[C@@H](C)CCC(C)(C)C)nc(C)n1 | 1,377,829,556 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] |
CC(C)[C@H](CNC(=O)/C=C\c1ccco1)NC(=O)C1(C(C)C)CC1 | 1,738,308,108 | [C][C][Branch1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch1] |
CCn1c(C(=O)NC[C@H](O)CNCCC(C)(C)C)cc2ccccc21 | 1,320,318,178 | [C][C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] |
O=C(c1c[nH]cc1-c1ccc(F)cc1)N1C[C@@H]2[C@@](C(F)(F)F)(CCCS2(=O)=O)C1 | 1,158,826,174 | [O][=C][Branch2][Ring1][Ring1][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C@@H1][C@@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][O][C][C][C][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][Ring1][#C] |
O=C(NC1(C(=O)O)CC(C2CCC2)C1)c1cc(Br)c[nH]1 | 2,166,800,623 | [O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1] |
CC1(C)[C@H](N)CCCN1C(=O)C[C@H]1CCOC1 | 2,020,205,579 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C@H1][C][C][O][C][Ring1][Branch1] |
COc1cccc(O[C@H](C)Cn2c([C@@H]3CCOC3)nnc2N2CCS(=O)(=O)CC2)c1 | 1,730,256,178 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][O][C@H1][Branch1][C][C][C][N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Ring2][Ring1][N] |
CC(C)=CC(=O)N(C)C[C@@H]1CCN1C(=O)[C@@H](F)Cc1ccccc1 | 1,684,044,785 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
N[C@H]1C[C@@H](CC(=O)OC[C@@H]2CC[C@@H]3C[C@H]23)C1 | 1,896,660,463 | [N][C@H1][C][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][Ring1][#C] |
CCCC1(OC(=O)[C@@H]2CCN[C@@H]2C)COC1 | 2,244,997,004 | [C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][C][O][C][Ring1][=N] |
O=C(C#CC1CC1)NC[C@H]1CN(C(=O)CCc2ccoc2)CCO1 | 1,065,031,452 | [O][=C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][N][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][O][Ring1][#C] |
CC1(CC(=O)C[C@@H]2C[C@H]3CCC[C@H]2CC3)CN(C(=O)OC(C)(C)C)C1 | 2,316,926,231 | [C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][C@@H1][C][C@H1][C][C][C][C@H1][Ring1][#Branch1][C][C][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
CO[C@H]1CS(=O)(=O)C[C@H]1Oc1cccnc1C(=N)NO | 2,236,071,234 | [C][O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][O] |
C[C@H]1C[C@H]1C(=O)COc1cccc(CCO)c1 | 2,307,815,497 | [C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2] |
Cc1ccccc1CNCC[C@@H]1CCN(C(=O)Cc2ccc[nH]2)C1 | 1,672,915,011 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=N] |
CC[C@@]12C[C@H]1CN(C(=O)c1ccc(N)cn1)C2 | 2,002,321,472 | [C][C][C@@][C][C@H1][Ring1][Ring1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C][Ring1][#C] |
C[C@@H]1C[C@H](NC(=O)C2(C(F)F)CCC2)CCN1Cc1ccccn1 | 1,381,169,358 | [C][C@@H1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][#Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CC(C)(C)[C@](O)(CN)C(=O)[C@@H]1C[C@H]2CC[C@H]1C2 | 1,943,349,116 | [C][C][Branch1][C][C][Branch1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1 | 781,809,598 | [C][C][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2] |
O=C(O)[C@@H](SC[C@H]1CCNC1)C1CC1 | 1,890,943,440 | [O][=C][Branch1][C][O][C@@H1][Branch1][#Branch2][S][C][C@H1][C][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
COCC(C)(C)N(C)C(=N)N1CCCC1 | 1,922,434,492 | [C][O][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=N][N][C][C][C][C][Ring1][Branch1] |
Cc1cc(=NC[C@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)[nH]c(C)c1N | 2,005,966,579 | [C][C][=C][C][=Branch2][Ring1][Branch2][=N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][N] |
Cc1n[nH]cc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)Cc1ccc(F)cc1)CCO2 | 1,839,766,202 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1] |
Cc1cccc(C(=O)N[C@@H](C)C[C@@H](C)NC(=O)C(=O)C(C)(C)C)c1C | 1,735,563,262 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][C] |
COc1ccc(NC(=O)[C@H]2CSCN2C(=O)Cc2c(C)cc(N(C)C)cc2C)cc1 | 1,626,769,127 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][N] |
Cc1cnc(C(=O)N2CCC[C@H](NC(=O)CCCF)[C@H]2C)cc1C | 1,395,920,428 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][F][C@H1][Ring1][=N][C][C][=C][Ring2][Ring1][=Branch1][C] |
FC1(F)CNCC[C@@H]1N1CC[C@H]2[C@@H](CCCN2Cc2ccccc2)C1 | 2,316,782,108 | [F][C][Branch1][C][F][C][N][C][C][C@@H1][Ring1][#Branch1][N][C][C][C@H1][C@@H1][Branch1][S][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
CNC(=O)C1CCN(c2nnc(Cc3ccncc3)n2CC2(C(N)=O)CCCC2)CC1 | 1,729,681,526 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][O] |
CCCCn1c(N(C)Cc2ccccc2N2CCOCC2)nnc1[C@]1(OCC)CCOC1 | 1,745,477,808 | [C][C][C][C][N][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring2][C@][Branch1][Ring2][O][C][C][C][C][O][C][Ring1][Branch2] |
CC[C@H](N[C@H](C)CS(=O)(=O)c1ccccc1)c1c(C)nn(C)c1C | 120,127,776 | [C][C][C@H1][Branch2][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
CO[C@]1(CNCC2(C)CCC2)CCOC1 | 336,693,028 | [C][O][C@][Branch1][=N][C][N][C][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][O][C][Ring1][=N] |
COC(=O)C1([C@]2(O)CO[C@H](C)[C@@H]2C)CCC1 | 1,978,738,784 | [C][O][C][=Branch1][C][=O][C][Branch1][#C][C@][Branch1][C][O][C][O][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C][C][Ring1][N] |
FC(F)n1cc(C2=CCNC23CC3)cn1 | 1,933,644,926 | [F][C][Branch1][C][F][N][C][=C][Branch1][N][C][=C][C][N][C][Ring1][Branch1][C][C][Ring1][Ring1][C][=N][Ring1][N] |
Cc1nscc1C[C@@H](Cc1ccc(Br)cc1F)NN | 2,265,406,296 | [C][C][=N][S][C][=C][Ring1][Branch1][C][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][N] |
CC1(c2cccc(CNC(=O)c3oc4ccccc4c3CS(C)(=O)=O)c2)OCCO1 | 1,450,457,142 | [C][C][Branch2][Ring2][=Branch2][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2][O][C][C][O][Ring2][Ring1][=N] |
CCN(CCNCCN1CCCC1=O)C(=O)c1ccc(O)nn1 | 1,699,168,752 | [C][C][N][Branch1][=C][C][C][N][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1] |
NCCCCCN1CC[C@@]2(CCC[C@@H]2O)C1 | 1,918,927,062 | [N][C][C][C][C][C][N][C][C][C@@][Branch1][Branch2][C][C][C][C@@H1][Ring1][Branch1][O][C][Ring1][#Branch2] |
C[C@H](C=CC(=O)O)NC(=O)CC(C)(C)F | 1,932,256,865 | [C][C@H1][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][F] |
Cc1nc([C@H]2CCCN2CN2C(=O)[C@@]3(CCCO3)[C@H]2C2CC2)cs1 | 840,053,578 | [C][C][=N][C][Branch2][Ring1][#C][C@H1][C][C][C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C@H1][Ring1][=Branch2][C][C][C][Ring1][Ring1][=C][S][Ring2][Ring1][#Branch1] |
CN(C)C(=O)c1ccc(-c2cc3cnc(Nc4cccc(O)c4)cc3n2Cc2ccccc2)cc1 | 82,083,627 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][=C][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
Cc1nnnn1[C@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H](C(=O)OC(C)(C)C)c2ccccc21 | 1,277,949,391 | [C][C][=N][N][=N][N][Ring1][Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] |
C[C@@H](F)CNC[C@H]1CCN1C(C)(C)C | 1,884,525,861 | [C][C@@H1][Branch1][C][F][C][N][C][C@H1][C][C][N][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)c1[nH]ccc1C(=O)N1CCC[C@@H]1CNCCOCC(F)F | 1,319,101,786 | [C][C][Branch1][C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][O][C][C][Branch1][C][F][F] |
COCC[C@H]1COCCN1C(=O)Nc1ccc(Oc2nc3ccccc3s2)c(Cl)c1 | 463,657,919 | [C][O][C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][P] |
CC/C(C)=C\C(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1cc(C)on1)CC2 | 1,689,624,736 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][S] |
NC(=S)c1nnn(CC(F)F)c1CC1CC1 | 958,755,275 | [N][C][=Branch1][C][=S][C][N][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][C][C][C][Ring1][Ring1] |
CC(C)[C@@](C)(CN)NCCC[C@H](C)O | 388,703,982 | [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C][C][C@H1][Branch1][C][C][O] |
CCO[C@H](CNC[C@@]12CC[C@H]1CNC2)C(C)C | 2,014,779,066 | [C][C][O][C@H1][Branch1][#C][C][N][C][C@@][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1][C][Branch1][C][C][C] |
Cc1cc(O)ccc1[C@](C)(N)c1nc(Br)nn1C(C)C | 2,382,029,002 | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@][Branch1][C][C][Branch1][C][N][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][Branch1][C][C][C] |
C[C@@H]1[C@H](NCCn2cc(N)cn2)CC1(C)C | 1,901,792,977 | [C][C@@H1][C@H1][Branch1][=C][N][C][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][C][C][Ring1][=N][Branch1][C][C][C] |
CCCNC(=O)[C@@H]1CCCN(c2nnc(C(C)(C)C)n2CCNC(=O)c2cc[nH]n2)C1 | 1,614,912,835 | [C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring2][Ring1][=Branch2] |
CN1CCN(CCc2cccc(N)c2)[C@@H]2CC[C@@H]21 | 2,049,375,487 | [C][N][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][P] |
C[C@@H]1CN(Cc2ccccc2)C[C@@H]1CCN1CC[C@@H]1CNC1CC1 | 723,772,396 | [C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][C][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C][Ring1][Ring1] |
Cc1cc(Cn2c(CCc3ccccc3)nnc2N2CCCN(S(C)(=O)=O)CC2)no1 | 1,751,426,421 | [C][C][=C][C][Branch2][Ring2][Branch2][C][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][=N][O][Ring2][Ring1][=C] |
CN[C@H]1[C@@H](N(C)Cc2ccon2)CCC1(F)F | 1,997,756,414 | [C][N][C@H1][C@@H1][Branch1][=N][N][Branch1][C][C][C][C][C][=C][O][N][=Ring1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][F] |
Cc1ccc(CN(C)C(=O)C(=O)N2CC[C@]2(C)C2CCCCC2)nc1 | 1,330,554,404 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@][Ring1][Ring2][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2] |
O=C(c1cnco1)N1CCOC[C@@]2(C1)CN(C(=O)C1(c3ccccc3F)CC1)CCO2 | 1,840,857,574 | [O][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1] |
CC(C)(C)Cc1nnc(N2CC[C@H](C(N)=O)C2)n1Cc1ccc(OCc2ccccn2)cc1 | 1,287,020,325 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][#C][N][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][N][Ring1][=N][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] |
C=CCCN1C[C@@H]2CCC[C@]2(NC(=O)c2cc(COC)on2)C1 | 1,099,068,429 | [C][=C][C][C][N][C][C@@H1][C][C][C][C@][Ring1][Branch1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Ring2][C][O][C][O][N][=Ring1][Branch2][C][Ring2][Ring1][Ring1] |
C/C(=C/C(=O)Oc1ccc(C)c2c1C(=O)C[C@H]2C)c1ccc(F)cc1 | 1,124,694,747 | [C][/C][=Branch2][Ring1][O][=C][/C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@H1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CN[C@H](c1nc(C)[nH]c1Br)[C@H](O)[C@@H](CNC(=O)OC(C)(C)C)CC(C)C | 1,920,738,695 | [C][N][C@H1][Branch1][N][C][N][=C][Branch1][C][C][NH1][C][=Ring1][=Branch1][Br][C@H1][Branch1][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C] |
O[C@H](CC[C@H]1CCNC1)C[C@H]1C[C@H](F)C1 | 1,932,694,744 | [O][C@H1][Branch1][#Branch2][C][C][C@H1][C][C][N][C][Ring1][Branch1][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1] |
O=C(O)C[C@@H]1C[C@H](OC[C@H]2CCN2)C12CCC2 | 2,009,417,047 | [O][=C][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][=Branch2][O][C][C@H1][C][C][N][Ring1][Ring2][C][Ring1][#Branch2][C][C][C][Ring1][Ring2] |
CC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCO1 | 1,953,171,461 | [C][C][=Branch1][C][=O][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
N[C@@H](CC1CC(C2CC2)C1)CC1OCCO1 | 1,881,761,214 | [N][C@@H1][Branch1][#C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][C][O][C][C][O][Ring1][Branch1] |
C[C@H](CN(C)C)Cn1cc(S(=O)(=O)Cl)c(O)nc1=O | 2,224,594,391 | [C][C@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][Branch1][C][O][=N][C][Ring1][O][=O] |
CN(C)c1ccc(C(=O)N2CCC(N3CCC(NC(=O)c4ncnn4C)CC3)CC2)cc1 | 1,834,075,809 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=N][N][Ring1][Branch1][C][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N] |
CNCCC1(c2ccc3c(c2)OCCO3)COC1 | 258,747,628 | [C][N][C][C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][O][C][Ring1][=C] |
CC(C)(C)OC(=O)[C@@H]1C[C@H](N)C12CCC2 | 1,887,596,344 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
Cc1nocc1C(=O)NCCC[C@@H]1CCCN1C[C@H]1CCCCO1 | 1,266,232,217 | [C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CC(C)[C@@H]1C[C@@H](Nc2ncnc(Cl)n2)CO1 | 1,938,336,192 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][=N][N][C][=N][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][O][Ring1][=N] |