smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1ncnc([C@H](N)[C@]2(O)C[C@H]3C=C[C@H]2C3)c1C | 2,085,530,017 | [C][C][=N][C][=N][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C@][Branch1][C][O][C][C@H1][C][=C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][=C][Ring1][S][C] |
CNS(=O)(=O)Cc1ccc(CNC(=O)N[C@H](CC(N)=O)c2ccc(Cl)cc2)cc1 | 1,477,368,020 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] |
CC1(C)C[C@H](S(=O)(=O)NC[C@@H]2C[C@H](O)CCO2)CCN1 | 2,199,694,419 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][C][O][C][C][O][Ring1][#Branch1][C][C][N][Ring2][Ring1][Ring1] |
O=C1NC[C@@H](C(=O)N[C@@H]2CCc3nc(NC(=O)c4n[nH]c5ccc(F)cc45)sc3C2)O1 | 1,819,206,060 | [O][=C][N][C][C@@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][S][C][=Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=C] |
Cn1cc(CCN2C[C@H]3C[C@@H](C2)C3(C)C)nn1 | 2,215,869,284 | [C][N][C][=C][Branch2][Ring1][Ring2][C][C][N][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Branch1][Branch1][C][C][C][N][=N][Ring1][S] |
Cc1cc(C)c(CN(CC(=O)O)CC2CC2)cn1 | 2,256,644,757 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1][C][=N][Ring1][P] |
C=C/C(C)=C/CC(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)C(C)(C)CCOC | 1,292,213,306 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][O][C] |
CC[C@](C)(CO)NC(=O)Nc1cc(C)no1 | 178,314,812 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] |
CN(C(=O)[C@@H]1CNC(=O)c2ccccc21)C1CC1 | 623,994,188 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][Ring1][Ring1] |
Cc1cccc(C(=O)N[C@@H]2C[C@H](CO)[C@@H]3C[C@@H]23)c1 | 2,048,050,079 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][C][C@@H1][Ring1][Branch2][Ring1][Ring1][=C][Ring1][P] |
Cc1cc(OCCSC(=N)NCc2ccccc2)ccc1C(C)C | 718,914,282 | [C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][S][C][=Branch1][C][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][C] |
C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1 | 24,398,225 | [C][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C] |
CCC[C@@H](C)NC(=O)[C@@H](NC(=O)NCc1ccc(F)cc1)C(C)C | 590,904,444 | [C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] |
COc1ccc(CNC[C@@H](C)CNC(=O)[C@@H](C)c2cccnc2)cc1 | 1,367,295,781 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CC2(C[C@H](NC(=O)/C=C/SCc3ccco3)c3nccn32)C1 | 1,304,035,123 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][/C][=C][/S][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1] |
CO[C@@H]1CCCN(C[C@@H]2CCN[C@H]3C[C@@H]32)CC1 | 2,303,810,013 | [C][O][C@@H1][C][C][C][N][Branch1][=N][C][C@@H1][C][C][N][C@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][C][Ring1][#C] |
COc1cc([C@H](O)C(=O)C[C@@H]2[C@H]3CCC[C@H]32)c(Br)cn1 | 2,362,192,038 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][=C][Branch1][C][Br][C][=N][Ring2][Ring1][C] |
N#Cc1cccc(CN2C[C@@H]3C(CNC(=O)c4cnco4)[C@H]3C2)c1 | 978,557,082 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C@@H1][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C@H1][Ring1][N][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@]1(C)C[C@H]2CC[C@H]1C[C@]2(C(=O)O)n1ccnc1 | 2,327,827,226 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][C@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][N][=C][Ring1][Branch1] |
C[C@@H](O)[C@H]1CCCN1c1cc(N)c(N)cc1F | 2,018,108,149 | [C][C@@H1][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][Branch1][C][N][=C][Branch1][C][N][C][=C][Ring1][Branch2][F] |
CCN(OC)C(=O)CC[C@@H]1CCC[C@@H](N)C1 | 1,994,687,259 | [C][C][N][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1] |
O=C1CCN(C(=O)CSc2nc3ccccc3[nH]2)[C@@H](C2CC2)C1 | 1,774,238,510 | [O][=C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1] |
Cn1cc([C@H](CO)NS(=O)(=O)c2cccc(C(N)=O)c2)cn1 | 339,789,285 | [C][N][C][=C][Branch2][Ring1][=N][C@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch1] |
CC(C)(C(=O)N1CCN(c2ccc(F)cc2C(N)=O)CC1)c1ccccc1Br | 1,618,693,519 | [C][C][Branch1][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CN(CC[C@](C)(O)[C@H](N)C[C@@H]1C[C@@H]1C1CC1)C(=O)OC(C)(C)C | 1,992,900,385 | [C][N][Branch2][Ring1][=Branch2][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@@H]1COCC[C@H]1Cn1c(-c2cccc(Br)c2)nnc1N1CCO[C@@H](C#N)C1 | 1,555,190,642 | [C][O][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][O][C@@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2] |
Cc1cc(-c2ccc(Br)cc2)cc(Br)n1 | 84,761,807 | [C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][Branch1][C][Br][=N][Ring1][=C] |
C=C[C@](C)(O)CC(=O)NCCNCc1nn(C)cc1Br | 1,126,365,077 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br] |
CC[C@@H]1C(=O)N(CC)CCN1C(=O)C(=O)N[C@H]1CC[C@@H](C)NC1 | 627,480,385 | [C][C][C@@H1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][C][C][N][C][Ring1][#Branch1] |
CCCCOC[C@@H](O)CSC1=NC[C@@H](C)N1 | 396,061,057 | [C][C][C][C][O][C][C@@H1][Branch1][C][O][C][S][C][=N][C][C@@H1][Branch1][C][C][N][Ring1][=Branch1] |
C#CCOCCC(=O)N(C)Cc1nc([C@@H](C)OCC(C)C)no1 | 755,948,059 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][N][C@@H1][Branch1][C][C][O][C][C][Branch1][C][C][C][=N][O][Ring1][N] |
CC(F)(F)[C@@H]1C[C@H]1c1nc([C@H]2CCNC2)no1 | 1,906,218,392 | [C][C][Branch1][C][F][Branch1][C][F][C@@H1][C][C@H1][Ring1][Ring1][C][=N][C][Branch1][Branch2][C@H1][C][C][N][C][Ring1][Branch1][=N][O][Ring1][#Branch2] |
COCc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(C)n(C)c2C)CCO3)c1 | 1,838,384,406 | [C][O][C][C][=C][NH1][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][O][Ring1][P][=C][Ring2][Ring1][=N] |
COc1ccc(OC)c([C@@H]2CCNC(=O)N2)c1 | 77,372,076 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][N][C@@H1][C][C][N][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][Ring1][#C] |
CCCN(C[C@]1(C)CSCCO1)C1COC1 | 1,993,425,840 | [C][C][C][N][Branch1][=N][C][C@][Branch1][C][C][C][S][C][C][O][Ring1][#Branch1][C][C][O][C][Ring1][Ring2] |
Cc1ccc([S@](=O)C[C@H]2C[C@H]2CN)cc1 | 1,962,172,155 | [C][C][=C][C][=C][Branch1][=N][S@][=Branch1][C][=O][C][C@H1][C][C@H1][Ring1][Ring1][C][N][C][=C][Ring1][=C] |
Cc1cnc(CN[C@H]2CCCN(C)CC2)[nH]1 | 693,491,669 | [C][C][=C][N][=C][Branch1][#C][C][N][C@H1][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][NH1][Ring1][#C] |
N[C@H](CCCC1CC1)[C@@]1(O)C[C@H]2CC[C@H]1O2 | 2,211,527,615 | [N][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring1][C@@][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][#Branch1][O][Ring1][Branch1] |
CCc1ccc(C(=O)N2CCC(NC(=O)OC)CC2)cc1S(=O)(=O)N1CCOCC1 | 1,585,639,684 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
CC(=O)N(C)c1ccccc1NC(=O)c1cc(-n2cccn2)ccn1 | 121,622,145 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O] |
FCCO[C@@H]1CCN[C@@H]2CCCC[C@H]21 | 1,886,031,508 | [F][C][C][O][C@@H1][C][C][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2] |
CC(C)CCC(=O)NCCNC(=O)[C@@H]1CC=CC[C@H]1C(F)(F)F | 1,348,420,399 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
O[C@H]1CCC[C@H]1c1ncnc2ncccc12 | 1,986,246,603 | [O][C@H1][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CN=c1[nH]cc(Br)c(=NC2CN(C3COC3)C2)[nH]1 | 2,051,496,243 | [C][N][=C][NH1][C][=C][Branch1][C][Br][C][=Branch1][S][=N][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][Branch2][NH1][Ring1][S] |
CC[C@@H]1CC[C@](O)(Cc2cncn2C)C1 | 401,890,902 | [C][C][C@@H1][C][C][C@][Branch1][C][O][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][=N] |
COCc1ccc(N2CC[C@H](O)[C@@H](F)C2)nc1 | 2,021,827,195 | [C][O][C][C][=C][C][=C][Branch1][#C][N][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][F][C][Ring1][Branch2][N][=C][Ring1][=C] |
CC(C)OCCN1CCC[C@H]1CNC(=O)[C@@H]1C[C@]1(C)c1ccccc1 | 1,437,664,819 | [C][C][Branch1][C][C][O][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)N(C)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(c3ccccc3F)CC1)CCO2 | 1,840,861,746 | [C][C][Branch1][C][C][N][Branch1][C][C][C][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][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1] |
CC(C)N(C(C)C)S(=O)(=O)c1ccc(NCc2cccc(CS(N)(=O)=O)c2)nc1 | 589,151,342 | [C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][N][=C][Ring2][Ring1][Ring1] |
C[C@H]1CC[C@H](OCC2COCCOC2)CC1=O | 2,024,291,447 | [C][C@H1][C][C][C@H1][Branch1][N][O][C][C][C][O][C][C][O][C][Ring1][#Branch1][C][C][Ring1][#C][=O] |
COC(=O)C1(CNCCC(C)C)CCOCC1 | 2,216,872,036 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][N][C][C][C][Branch1][C][C][C][C][C][O][C][C][Ring1][=N] |
CC(C)[C@@H]1C[C@@H]1C[C@@]1(OCC(=O)O)CC[C@H]1N | 2,251,989,075 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@@][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][=Branch2][N] |
CC[C@H]1CN(C[C@@H]2CCC[C@]2(C)N)CCN1C | 1,942,950,347 | [C][C][C@H1][C][N][Branch1][=N][C][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][C][N][C][C][N][Ring1][=C][C] |
Cc1cccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)c1 | 1,830,003,268 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#C] |
O=C(NC1CCC2(CC1)OCCO2)c1ccn(C2CCCCC2)n1 | 791,516,063 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring1][O] |
CNC(=S)NCCC(=O)N1CC[C@@H](CNC(=O)c2ccc(C)o2)[C@@H]1c1cccnc1 | 1,803,782,765 | [C][N][C][=Branch1][C][=S][N][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COc1csc(=N[C@H](C)CCCO)[nH]1 | 1,933,169,380 | [C][O][C][=C][S][C][=Branch1][#Branch2][=N][C@H1][Branch1][C][C][C][C][C][O][NH1][Ring1][N] |
CCc1n[nH]cc1C(=O)N1C[C@@H]2C[C@H]1CN2c1ccncc1C#N | 1,062,611,986 | [C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N] |
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCSC(C)(C)C2)c1 | 471,908,632 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] |
NC[C@]12CC[C@H]1CN(Cc1ccc(F)cn1)C2 | 1,911,014,987 | [N][C][C@][C][C][C@H1][Ring1][Ring2][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][#C] |
CC[C@@H](CN1CCOCC1)NC(=O)[C@H](c1ccncc1)C1CCCC1 | 928,648,181 | [C][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
C[C@H](CNC(=O)[C@@H]1CC12CC2)N(C)C(=O)c1cccc2ccncc12 | 1,509,123,946 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CC[C@@H]1CCN[C@H]1[C@H](O)c1cncn1CC | 1,918,734,174 | [C][C][C@@H1][C][C][N][C@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C][C] |
CC[C@H](C)[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4nc(C)ccc4o3)C2)C1 | 1,831,508,455 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][P][C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2] |
CO[C@@H](C)CN1CCC(C)(NC(=O)CC[C@@H]2CC(C)(C)CO2)CC1 | 1,500,006,185 | [C][O][C@@H1][Branch1][C][C][C][N][C][C][C][Branch1][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] |
C[C@H](OCC1CC1)C(=O)N[C@]1(C)CCN(C/C(Cl)=C\Cl)C1 | 1,439,834,947 | [C][C@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][Branch2][C][/C][Branch1][C][Cl][=C][\Cl][C][Ring1][O] |
Cc1ccc([C@@H](CNC(=O)C(=O)NC[C@@H](C)NC(=O)OC(C)(C)C)N2CCOCC2)cc1 | 793,740,243 | [C][C][=C][C][=C][Branch2][Ring2][O][C@@H1][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] |
CN[C@H](c1nnc(C)s1)[C@@H](O)c1c(F)cccc1Br | 2,091,506,857 | [C][N][C@H1][Branch1][O][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br] |
CC(C)c1ccc(C(=O)Nc2[nH]nnc2C(=O)NC2CC2)cc1Cl | 563,870,966 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][NH1][N][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2][Cl] |
CCO[C@H](C(=O)NC1CCC(NCc2ccns2)CC1)C(C)C | 1,371,075,362 | [C][C][O][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][C][C][=C][C][=N][S][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][C][C] |
Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 | 587,736,992 | [C][C][=C][C][=C][C][Branch2][Ring2][N][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C@@H1][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][Ring1][=N][=C][Ring2][Ring1][#C] |
CCc1ccc(C(=O)NCCC2(CNC(=O)c3cnco3)CC2)s1 | 1,512,626,079 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C][Ring1][N][S][Ring2][Ring1][=Branch1] |
CC(C)c1nc([C@@H](O)c2cnn(C)c2)ns1 | 1,978,052,162 | [C][C][Branch1][C][C][C][=N][C][Branch1][#C][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][S][Ring1][=N] |
CC(C)(C)OCCC[C@H](O)[C@]1(C)COCCN1C(=O)OC(C)(C)C | 2,304,668,442 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
NN[C@H](c1ccc(Cl)c(Cl)c1)c1cc(Cl)c(Cl)s1 | 2,038,537,367 | [N][N][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][S][Ring1][#Branch1] |
C[C@H](C(=O)Nc1cc([C@H]2CCCCN2C(=O)CNC(=O)C(F)(F)F)[nH]n1)n1ccnc1 | 1,815,006,699 | [C][C@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring2][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1] |
CCC1(C)CC(C(=O)NCC[C@@H](O)C(F)F)C1 | 1,948,407,436 | [C][C][C][Branch1][C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Branch1][C][F][F][C][Ring1][#C] |
CC[C@@H](OC)C(=O)N[C@H]1CCN(Cc2ccc(OC)cc2)[C@@H]1CC | 1,365,864,668 | [C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@H1][Ring1][=C][C][C] |
CC[C@H](C)CC(=O)NC1(c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccc(OC)cc3)cc2)CCC1 | 1,786,328,630 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][C][C][C][Ring2][Ring1][Branch2] |
C=CCOc1cccnc1C(=O)N1C[C@H]2[C@H](NC(=O)CC)[C@H]2C1 | 976,011,838 | [C][=C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C@H1][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][Branch2][C][Ring1][O] |
COCCO[C@@H](C)c1nnc(N2CCC[C@H]2c2cccs2)n1CCc1ccn(C)n1 | 1,770,022,357 | [C][O][C][C][O][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][#C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#C][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CCOCCCSC[C@H](O)CNCC(C)C | 2,211,186,436 | [C][C][O][C][C][C][S][C][C@H1][Branch1][C][O][C][N][C][C][Branch1][C][C][C] |
Cc1c(CNC(=O)OC(C)(C)C)c(NC(=O)Nc2cccc([C@@H]3CCC(=O)N3)c2)nn1C | 1,672,335,701 | [C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Ring1][N][=N][N][Ring2][Ring1][=C][C] |
CCC[C@H]1Oc2ccc(N)cc2C[C@H]1N | 713,626,060 | [C][C][C][C@H1][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C@H1][Ring1][O][N] |
C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CNC(=O)[C@@H]1C[C@]12CCOC2 | 899,405,039 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
CC[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 | 587,327,445 | [C][C][C@@][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCN(CCCNC(=O)C1CCCCC1)C(=O)c1ccccc1O | 1,577,450,148 | [C][C][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
C=Cc1ccc(C(=O)N(C)CC[C@@H](N[C@H](C)C(=O)NC)C(C)C)cc1 | 1,394,195,585 | [C][=C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][Branch1][N][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] |
Cc1c[nH]c(=N)cc1CN1C[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]1C | 2,307,317,422 | [C][C][=C][NH1][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=C][C] |
C[C@H](CO)[C@H](C)CN1CCC[C@]2(C)COC[C@H]12 | 2,026,632,586 | [C][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][C][C][N][C][C][C][C@][Branch1][C][C][C][O][C][C@H1][Ring1][#Branch2][Ring1][=Branch1] |
C[C@H]([C@](C)(O)[C@@H](N)C[C@H]1CCS(=O)(=O)C1)S(C)(=O)=O | 2,114,225,459 | [C][C@H1][Branch2][Ring1][#Branch2][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][N][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
Nc1ccc(Br)c(S(=O)(=O)N2[C@H]3CCC[C@@H]2CC3)c1 | 2,098,686,450 | [N][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C] |
N[C@@]1(C(=O)NOCC(F)(F)C(F)F)CCS(=O)(=O)C1 | 2,117,454,091 | [N][C@@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][C] |
C[C@H]1CN(C(=O)Cc2ncc[nH]2)CC[C@H]1Nc1ccc(C#N)nn1 | 1,063,760,734 | [C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][C@H1][Ring1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2] |
NC(=O)CCn1c(-c2ccco2)nn(CN2CCC[C@@H](C(=O)NCC3CC3)C2)c1=S | 108,226,587 | [N][C][=Branch1][C][=O][C][C][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Branch2][Ring1][#Branch1][C][N][C][C][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][Ring2][Ring1][Branch2][=S] |
COC(C)(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cc(Br)nn1CC1CC1 | 2,225,008,728 | [C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring1] |
CC(C)=CC(=O)N(C)CCNC(=O)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 | 1,296,107,940 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][F][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O] |
CCCC[C@H](CC)[C@H]1C(=O)Nc2c(Br)cc(F)cc21 | 232,991,698 | [C][C][C][C][C@H1][Branch1][Ring1][C][C][C@H1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N] |
CN(C)C(=O)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)C2(c3ccc(O)cc3)CC2)[nH]n1 | 1,817,169,965 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][NH1][N][=Ring2][Ring1][#Branch1] |
CN(CCNC(=O)CC1(C)CC1)C(=O)c1conc1C1CCCC1 | 1,387,910,262 | [C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |