smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H]1CCCC[C@@H]1OCC1CC(N)(C(N)=O)C1 | 2,002,457,270 | [C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][Branch1][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2] |
Cc1nc(NN)cc(N(C)CC2(C(C)C)CC2)n1 | 2,045,900,718 | [C][C][=N][C][Branch1][Ring1][N][N][=C][C][Branch2][Ring1][C][N][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][P] |
CNC1(CNC[C@@H]2[C@@H](C)[C@H]2C)CC(OC)C1 | 1,977,224,690 | [C][N][C][Branch1][=N][C][N][C][C@@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][C][C][Branch1][Ring1][O][C][C][Ring1][=C] |
COC1(CF)CN(c2nc([C@H](C)O)cs2)C1 | 1,980,321,033 | [C][O][C][Branch1][Ring1][C][F][C][N][Branch1][#C][C][=N][C][Branch1][=Branch1][C@H1][Branch1][C][C][O][=C][S][Ring1][Branch2][C][Ring1][=C] |
O[C@@]1(c2cnc3ccccc3c2)CCNC1 | 82,462,334 | [O][C@@][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][N][C][Ring1][#C] |
O=C(O)C=CCN[C@@H]1C[C@H]1c1ccccc1 | 1,895,944,119 | [O][=C][Branch1][C][O][C][=C][C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](O)[C@@H]1CCCCN1CCNC1CC1 | 1,980,836,873 | [C][C][C@H1][Branch1][C][O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][N][C][C][C][Ring1][Ring1] |
COc1ccc(-c2nnc(C)n2C2CC2)nc1N | 2,056,045,848 | [C][O][C][=C][C][=C][Branch1][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][#C][N] |
C[C@H]1C[C@@H]1N(CCO)CC1(F)CCC1 | 1,884,972,833 | [C][C@H1][C][C@@H1][Ring1][Ring1][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][F][C][C][C][Ring1][Branch1] |
CSC(C)(C)CNC(=O)C1=C(F)CNCC1 | 1,970,058,711 | [C][S][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][N][C][C][Ring1][#Branch1] |
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCCn3cccc3)C[C@@H]21)n1ccccc1=O | 1,788,751,053 | [C][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1][N][C][=C][C][=C][C][Ring1][=Branch1][=O] |
CCn1cc([C@H](O)C[C@H]2CC2(C)C)nn1 | 722,590,343 | [C][C][N][C][=C][Branch1][#C][C@H1][Branch1][C][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][N][=N][Ring1][=N] |
C[C@]1([C@@H]2CCCN2)NCC2(CCCC2)CO1 | 1,936,000,302 | [C][C@][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][O][Ring1][#C] |
CC[C@H](C(=O)NCCC[C@H]1CCCN1C(=O)C(C)=C1CCC1)N(C)C | 1,295,968,861 | [C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][Ring1][Ring2][N][Branch1][C][C][C] |
CC(C)[C@H](CNC(=O)[C@@]1(C)CCc2ccccc21)NC(=O)C1CCC1 | 1,433,108,491 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] |
C#CCNCc1cn([C@@H]2CCCN(C(=O)c3cccn3C)C2)nn1 | 1,185,871,815 | [C][#C][C][N][C][C][=C][N][Branch2][Ring1][#Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][Ring1][=C][N][=N][Ring2][Ring1][Ring1] |
N#C/C(=C/c1ccc(F)cc1)C(=O)NC[C@@H]1COc2ccccc2O1 | 491,131,827 | [N][#C][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
Cc1n[nH]c(=N[C@H]2CCNC23CCC3)c(C)c1C | 2,057,187,194 | [C][C][=N][NH1][C][=Branch1][=C][=N][C@H1][C][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2][C][Branch1][C][C][=C][Ring1][S][C] |
C[C@]12CN(Cc3ccccc3)C[C@H]1CN(C[C@H](F)[C@H]1C[C@@H](N)C1)C2 | 2,021,861,411 | [C][C@][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][N][Branch1][#C][C][C@H1][Branch1][C][F][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1] |
COc1ccccc1C(=O)N[C@H](C)[C@H](C)NC(=O)C1C=CC=CC=C1 | 1,426,488,064 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][#Branch1] |
C=C(C)CCC(=O)N1CCO[C@H](CNC(=O)CCn2ccnn2)C1 | 1,065,219,930 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][P] |
C[C@@H]1CCN(c2nc3c(s2)CCC3)[C@H]1CO | 1,937,024,700 | [C][C@@H1][C][C][N][Branch1][#C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C@H1][Ring1][=N][C][O] |
CN([C@H]1CCCNC(=O)C1)[C@@H]1C[C@@H]2CC[C@@H]2C1 | 2,019,190,515 | [C][N][Branch1][=N][C@H1][C][C][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][C@@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1] |
C=CCCC(=O)N1CC[C@H](NC(=O)c2cncnc2O)C[C@@H]1C | 1,075,040,715 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][S][C] |
CCc1nnc(N(C)C[C@@H]2CCN(C(C)=O)C2)n1Cc1cccc(OCC(F)(F)F)c1 | 1,727,512,309 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][N][Ring1][S][C][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] |
C[C@H](Oc1cccc(Cl)c1)c1nnc(N2CCN(C)C(=O)[C@H]2C)n1C[C@H]1OCC[C@H]1C | 1,706,919,299 | [C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][S][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Ring1][Branch2][C][N][Ring1][=C][C][C@H1][O][C][C][C@H1][Ring1][Branch1][C] |
Cc1ccc2cc(C(=O)NC/C=C\CNC(=O)c3cc[nH]c3)[nH]c2c1 | 1,298,436,097 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][NH1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] |
Cc1nsc(CN[C@H](C)c2ncco2)n1 | 1,958,723,410 | [C][C][=N][S][C][Branch1][=C][C][N][C@H1][Branch1][C][C][C][=N][C][=C][O][Ring1][Branch1][=N][Ring1][=C] |
COc1ccc(CCNC[C@@H](C)NC(=O)c2ccccc2OC)cc1 | 1,569,032,001 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][#Branch1] |
CC(C)(C)OC(=O)NCCOCC[C@H](O)CC1C[C@@H]2[C@@H](C1)C2(F)F | 2,000,420,818 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][C][C@H1][Branch1][C][O][C][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
CC[C@@](Nc1ccc(Cl)c(Br)c1)(C(=O)O)C1CNC1 | 2,347,968,956 | [C][C][C@@][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][C][Ring1][Ring2] |
Cc1cnc(CNCC[C@@H]2CCCCN2C(=O)c2ccccc2)nc1 | 1,496,374,522 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2] |
CN(C)C(=O)CNC[C@H](NC(=O)C1(C(N)=O)CC1)C(C)(C)C | 1,486,412,014 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)[C@@H](C)Cc1ccc(NC(=O)NC(C)(C)C(C)(C)O)cc1 | 354,111,985 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][P] |
CC[C@H](C)CN(CC)C(=O)C1(CNC(=O)OC(C)(C)C)CC(O)C1 | 1,445,225,703 | [C][C][C@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Ring1][=C] |
CC(C)(C)OC(=O)N1C[C@H](F)C[C@@]1(C(=O)O)[C@](C)(O)c1ccccc1Br | 2,108,496,070 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][C@@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CCN(C(=O)C[C@@H]1COc2cc(OC)ccc21)[C@H](c1ccc(C(C)C)cc1)c1cccnc1 | 556,283,656 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C@@H1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@@H](CNC(=O)N(C)[C@H](C)c1cscc1Br)C(=O)O | 2,130,087,715 | [C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][S][C][=C][Ring1][Branch1][Br][C][=Branch1][C][=O][O] |
CCS[C@@H]1CC[C@@H](N(C)C[C@H](O)CF)C1 | 1,961,454,298 | [C][C][S][C@@H1][C][C][C@@H1][Branch1][N][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][F][C][Ring1][N] |
CC[C@H](c1ccccc1)c1nnc(N2CCC[C@H](OC)C2)n1C[C@]1(O)CCS(=O)(=O)C1 | 1,743,937,765 | [C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][N][C][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2][N][Ring1][=N][C][C@][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2] |
CC1(N)CC(NC[C@@H]2CCOC(C)(C)C2)C1 | 1,977,314,098 | [C][C][Branch1][C][N][C][C][Branch1][P][N][C][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring1][#C] |
COc1cc(OC)c(NC[C@@H](C)CCO)cn1 | 2,216,979,858 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch2][N][C][C@@H1][Branch1][C][C][C][C][O][C][=N][Ring1][#C] |
Cn1c(=O)cc(N)c2cccc(Cl)c21 | 258,125,819 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][=N] |
COc1ccc(Cl)cc1N1CC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c2cnn(C)c2)C1 | 446,155,398 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
C=CCN[C@H]1C[C@H](C)N(C(=O)c2ccnc(N3CCCC3)n2)C1 | 989,065,102 | [C][=C][C][N][C@H1][C][C@H1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring1] |
CC[C@H](C)[C@H](N[C@@H]1C[C@H](C)O[C@@H]1C)C(=O)OC | 385,012,025 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][=N][N][C@@H1][C][C@H1][Branch1][C][C][O][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C] |
CC(C)C#CC(=O)N1CCCO[C@H](CNCc2ccn(C)c(=O)c2)C1 | 1,200,462,983 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][C][O][C@H1][Branch2][Ring1][C][C][N][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring2][Ring1][C] |
O=C(O)C[C@@H]1CCN1C(=O)[C@@H]1CC[C@@H]2C[C@H]21 | 1,979,121,290 | [O][=C][Branch1][C][O][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1] |
CCO[C@@H](CC)C(=O)NC[C@H](C)N(C)Cc1cnc(Cl)s1 | 1,378,001,542 | [C][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
CSCCNC[C@@H](C(=N)NO)C(C)(C)C | 397,645,470 | [C][S][C][C][N][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C1Nc2c(F)ccc(F)c2[C@H]1[C@@H](F)CO | 1,984,037,734 | [O][=C][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Ring1][O][C@@H1][Branch1][C][F][C][O] |
CC[C@H](C)[C@@H](O)CNC(=O)CN(CC(C)(C)C)C(=O)OC(C)(C)C | 2,010,113,869 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(CCCNC(=O)C(F)=C1CCCC1)C(=O)c1ccccc1O | 1,576,947,295 | [C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CO[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccncc3F)C2)C1)c1ccccc1 | 1,834,923,840 | [C][O][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][Branch2][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][Ring1][S][C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCNC[C@H](C)CN(C)C1CC2(COC2)C1 | 1,985,557,291 | [C][C][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1] |
COc1ccc(F)cc1CNC(=O)NC[C@@H]1CCCCN1C1CC1 | 277,376,604 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC[S@](=N)(=O)N1CCC[C@H]1CCCO | 404,586,773 | [C][C][S@][=Branch1][C][=N][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][O] |
Cc1cn(C)[nH]c1=N[C@H]1C[C@@]2(C)CCO[C@@H]12 | 1,939,181,507 | [C][C][=C][N][Branch1][C][C][NH1][C][Ring1][=Branch1][=N][C@H1][C][C@@][Branch1][C][C][C][C][O][C@@H1][Ring1][Branch2][Ring1][=Branch1] |
CC1(CNC(=O)CCc2ncc[nH]2)C[C@H]2C[C@@H]2C1 | 629,046,179 | [C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][P] |
C[C@@H](O[C@@]1(C(=O)O)CNC12CCC2)C(F)F | 2,244,242,147 | [C][C@@H1][Branch2][Ring1][Ring2][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][Branch1][C][F][F] |
CNCCCc1nc([C@@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)no1 | 2,016,404,313 | [C][N][C][C][C][C][=N][C][Branch1][=C][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][=N][O][Ring1][N] |
CSC1CN(C[C@H]2CC(=O)N(C(=O)c3c(C)nn(-c4ccc(C)c(C)c4)c3C)C2)C1 | 1,856,319,704 | [C][S][C][C][N][Branch2][Ring2][#C][C][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][=C][C][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N] |
O=C(NCCN1C(=O)CNC1=O)N1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2CN1 | 626,978,433 | [O][=C][Branch1][#C][N][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][C][C][C@H1][Ring1][#Branch1][C][N][Ring1][=Branch1] |
Cc1ccnc(CN[C@H](C)[C@@H]2CCCCN2C(=O)CCC(F)F)n1 | 1,369,744,027 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C@H1][Branch1][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][=N][Ring2][Ring1][#Branch1] |
CCN(C[C@H](C)C#N)C(=O)CN(C)CCN1C[C@H](C)O[C@H](C)C1 | 195,314,790 | [C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
Cc1cc(N2CC[C@@H]3NCCC[C@H]3C2)[nH]c(=N)c1 | 2,053,627,814 | [C][C][C][=C][Branch1][#C][N][C][C][C@@H1][N][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][NH1][C][=Branch1][C][=N][C][=Ring1][P] |
COc1nscc1CNCC1CC(NC(=O)CCC(C)(F)F)C1 | 1,424,723,650 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C][N][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][F][F][C][Ring1][=N] |
CC[C@H](C)[C@H](C[C@@H](C[C@@H]1CC=CCC1)NC)NC(=O)OC(C)(C)C | 1,944,675,203 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][S][C][C@@H1][Branch1][#Branch2][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COCC#CCN1CC[C@@H]2CN(C(=O)c3ccc(N(C)C)nc3)[C@@H]2C1 | 1,221,665,582 | [C][O][C][C][#C][C][N][C][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C@@H1][Ring1][#C][C][Ring2][Ring1][Ring1] |
Cc1cccc(N(C(=O)OC(C)(C)C)[C@]2(CN)CCC[C@H](C)C2)c1 | 698,312,466 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][Ring1][C][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] |
CC[C@@H](C)C(=O)N[C@@H](C)C1CCN(C(=O)CC(C)(C)COC)CC1 | 1,405,789,867 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][O][C][C][C][Ring1][#C] |
CCCC(C)(C)C(=O)N1CCCCC[C@@H](N[C@@H](C)C(=O)N(C)C)C1 | 1,479,691,655 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][#C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][S] |
CCN(C(=O)CN1CC(=O)N(C)c2ccccc2C1)C1CCCCC1 | 623,256,883 | [C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] |
CN[C@@H](CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)c2cc3n(n2)CCCC3)[nH]n1)C(=O)O | 1,817,367,679 | [C][N][C@@H1][Branch2][Ring2][=N][C][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][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][NH1][N][=Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O] |
C/C(=C/C(=O)N[C@H]1CCN(C(=O)c2cc3c(o2)CCCC3)C1)C1CC1 | 1,493,876,016 | [C][/C][=Branch2][Ring2][Ring2][=C][/C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][S][C][C][C][Ring1][Ring1] |
Cc1scc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H](C)n2ccccc2=O)c1C | 1,797,931,766 | [C][C][S][C][=C][Branch2][Ring2][=Branch1][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@H1][Branch1][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=Ring2][Ring1][N][C] |
C[C@H]1C[C@H](N[C@H](C)c2ccnn2C)c2nccn21 | 1,974,139,555 | [C][C@H1][C][C@H1][Branch1][=C][N][C@H1][Branch1][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=N][C][=C][N][Ring1][Branch1][Ring1][P] |
C=CCn1c([C@@H](O)CC(C)(C)C)nnc1N(C)CCNC(C)=O | 1,340,636,976 | [C][=C][C][N][C][Branch1][=C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C][N][C][Branch1][C][C][=O] |
COC1(CN(C)c2ncc(C(C)=O)s2)CC1 | 1,979,970,705 | [C][O][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][Branch2][C][C][Ring1][=C] |
COc1ccc([C@@H](O)C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2ccc([N+](=O)[O-])c3c2OCO3)cc1 | 1,798,627,020 | [C][O][C][=C][C][=C][Branch2][Ring2][P][C@@H1][Branch1][C][O][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][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][O][Ring1][Branch1][C][=C][Ring2][Ring2... |
CS(=O)(=O)Nc1ccc(C(=O)N[C@@H]2C[C@H]2c2cnn(-c3ccccc3)c2)c(Cl)c1 | 1,556,471,325 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2] |
CCN=c1ccnc(N[C@H]2CC[C@@](C)(O)C2)[nH]1 | 2,013,808,015 | [C][C][N][=C][C][=C][N][=C][Branch1][#C][N][C@H1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][#Branch1][NH1][Ring1][=C] |
C[C@H]1CCN(c2ccncc2C#N)C[C@H]1NC(=O)Cn1cnnc1O | 1,067,944,846 | [C][C@H1][C][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][C@H1][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=C][Ring1][Branch1][O] |
CCOC[C@](N)(CNC(=O)OC(C)(C)C)c1cc(C)cc(F)c1F | 2,024,712,710 | [C][C][O][C][C@][Branch1][C][N][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F] |
Cc1csc(C(=O)O)c1S(=O)(=O)N[C@@H]1CNCC[C@H]1O | 2,183,259,616 | [C][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][O] |
CN(C[C@@H](N)C1(C)CC1)C[C@@H]1CCCOCC1 | 2,026,007,143 | [C][N][Branch1][=C][C][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][Ring2][C][C@@H1][C][C][C][O][C][C][Ring1][#Branch1] |
COC(=O)c1cc(NC(=O)/C=C/c2cncc(C)c2)c(F)cc1F | 160,699,610 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1][F] |
CCn1cc([C@](C)(CC)OCC(=O)O)nc1C | 2,251,934,398 | [C][C][N][C][=C][Branch1][S][C@][Branch1][C][C][Branch1][Ring1][C][C][O][C][C][=Branch1][C][=O][O][N][=C][Ring1][=C][C] |
C[C@H]1CSCCN([C@@H]2CCCNC2)C1 | 307,036,146 | [C][C@H1][C][S][C][C][N][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][C][Ring1][=N] |
CC[C@@H](C)[C@H](OCCN)c1cnc(OC)nc1 | 2,252,347,459 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch1][Branch1][O][C][C][N][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] |
O=C(NC[C@@H](O)CNCC1CCC2(CC1)CC2)[C@H]1CCCC12CC2 | 1,406,248,971 | [O][=C][Branch2][Ring1][Branch2][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch1][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
Cc1ccc(S(=O)(=O)C[C@H](C)NC(=O)[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 | 775,024,992 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=N] |
C[C@@H]1[C@H](C(=O)N2C[C@H](CN)C(C)(C)C2)C1(F)F | 1,913,138,535 | [C][C@@H1][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][=C][Branch1][C][F][F] |
CC(C)OCCN1CC[C@@H](NC(=O)c2ccns2)CC(C)(C)C1 | 1,365,903,167 | [C][C][Branch1][C][C][O][C][C][N][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] |
CCCNC(=O)CCC(=O)N(C)[C@@H]1CCN(c2cncc(C#N)n2)C1 | 1,102,720,987 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N] |
CC[C@H]1CC(=O)C[C@H](c2nc(Br)nn2CCOC)C1 | 2,353,791,837 | [C][C][C@H1][C][C][=Branch1][C][=O][C][C@H1][Branch1][#C][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][O][C][C][Ring1][P] |
CNC[C@H]1CN(c2cccc(N)c2C)CCO1 | 2,016,916,448 | [C][N][C][C@H1][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][C][O][Ring1][=C] |
CN[C@H]1CCN([C@H]2CCc3ccccc32)C1=O | 71,040,883 | [C][N][C@H1][C][C][N][Branch1][=C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O] |
Cn1cnnc1CNC1(C2CC2)CCCC1 | 1,967,714,637 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch2] |
O=C(O)[C@@H]1CN([C@H](C(F)F)C2CC2)C12CCC2 | 2,301,390,989 | [O][=C][Branch1][C][O][C@@H1][C][N][Branch1][=C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][Ring1][O][C][C][C][Ring1][Ring2] |