smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC#CCN1CC[C@H]2CCN(C(=O)c3cnn(C)c3CC)C[C@@H]21 | 1,042,129,028 | [C][C][#C][C][N][C][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1] |
CC1(C)CCC[C@H](C[C@H](NN)c2c(F)cccc2Br)C1 | 2,203,164,233 | [C][C][Branch1][C][C][C][C][C][C@H1][Branch2][Ring1][Ring1][C][C@H1][Branch1][Ring1][N][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][Ring1] |
C[C@H]1CN(Cc2ccc(CNS(=O)(=O)c3ccc(C(F)(F)F)nc3)cc2)C[C@@H](C)O1 | 542,970,143 | [C][C@H1][C][N][Branch2][Ring2][=Branch2][C][C][=C][C][=C][Branch2][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N] |
Cc1cocc1C(=O)NCC(C)(C)CN(C)C(=O)C1(C2CC2)CC1 | 1,411,458,934 | [C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1] |
Cc1onc(-c2ccc(Cl)cc2Cl)c1C(=O)Nc1cccc(CN2CCOC2=O)c1 | 797,830,255 | [C][C][O][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][=N] |
Cc1cc(CN(C)[C@@H](C)CNC(=O)c2nnn(C(C)C)c2C)cs1 | 1,378,178,359 | [C][C][=C][C][Branch2][Ring1][#C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=C][S][Ring2][Ring1][#Branch1] |
COC(=O)c1ncoc1[C@@H]1CCCN1C | 260,288,779 | [C][O][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C] |
CC1(C)C[C@H]1COc1ncc(C(=O)O)cn1 | 1,992,224,628 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C][O][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2] |
Cc1ccc(N)c(N2C[C@H](C)[C@H](F)C2)n1 | 1,932,374,657 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][=C][N][C][C@H1][Branch1][C][C][C@H1][Branch1][C][F][C][Ring1][#Branch1][=N][Ring1][=C] |
CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](C)OC(=O)[C@](C)(O)CN2Cc3ccccc3C2=O)C1 | 803,469,903 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][C][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][Ring2][Ring1][O] |
NC[C@H]([C@@H]1CC2CC1C2)N1CC[C@@H]1C1CC1 | 1,902,188,259 | [N][C][C@H1][Branch1][O][C@@H1][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2][N][C][C][C@@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
C[C@@H](O)[C@@H](C)Oc1ccc2c(c1)OCCO2 | 270,050,365 | [C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCc1ccc2ccccc2c1 | 214,993,483 | [C][C][O][C][=C][C][Branch2][Ring1][=N][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
C[C@@H]1C[C@@](N[C@@H]2C[C@@H]3CC[C@H]2C3)(C(=O)O)CN1Cc1ccccc1 | 2,305,889,592 | [C][C@@H1][C][C@@][Branch1][=N][N][C@@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCCN(C(=O)c1cc(N)ccn1)C1CCC1 | 2,076,758,256 | [C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=N][Ring1][#Branch1][C][C][C][C][Ring1][Ring2] |
O=C(c1csc(C2CC2)n1)N1CCO[C@@H](COc2ccccc2)C1 | 569,182,838 | [O][=C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][N][C][C][O][C@@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CCC1(C(=O)N[C@@H](C)CNC(=O)C[C@@H]2CCOc3ccccc32)CC1 | 1,400,285,278 | [C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1] |
C[C@H](CCCCNC(=O)COC(C)(C)C)NC(=O)[C@]1(C)C=CCC1 | 1,739,338,126 | [C][C@H1][Branch2][Ring1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1] |
C[C@@H](N)CS[C@@]1(C(=O)O)CCN(Cc2ccccc2)C(C)(C)C1 | 1,904,748,195 | [C][C@@H1][Branch1][C][N][C][S][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] |
CC1(C)OC[C@H](NS(=O)(=O)c2cncc(CN)c2)[C@H]1O | 2,199,459,255 | [C][C][Branch1][C][C][O][C][C@H1][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2][C@H1][Ring2][Ring1][C][O] |
CN1C(=O)CN(C(=O)c2cnc(-c3ccccc3)[nH]2)Cc2ccccc21 | 1,640,694,315 | [C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] |
CN=c1nc([C@H]2CCCOC2)c2c([nH]1)CCCC2 | 2,222,880,631 | [C][N][=C][N][=C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][Branch1][Ring2][NH1][Ring1][N][C][C][C][C][Ring1][#Branch1] |
C[C@H](Cn1ccnc1)N[C@H](C(=O)O)C(C)(C)C | 395,572,891 | [C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
NC[C@@H]1COC[C@@H]1O[C@H]1C=CCCCCC1 | 1,939,187,885 | [N][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O][C@H1][C][=C][C][C][C][C][C][Ring1][Branch2] |
C[C@@H](N)[C@@H](c1cccnc1)N(C)c1ccnn1C | 2,052,800,749 | [C][C@@H1][Branch1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=N][N][Ring1][Branch1][C] |
COC(=O)Cn1ccc(NC(=O)NC[C@@H](CO)Cc2ccc(F)c(Br)c2)n1 | 1,667,255,107 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] |
Cc1ccncc1C(=O)N1CCCC[C@H]1C1CCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1 | 1,827,897,447 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][Ring1][S] |
C[C@H]1[C@H](C)C[C@]1(N[C@@H]1CC(C)(C)[C@H]1O)C(=O)O | 2,304,956,702 | [C][C@H1][C@H1][Branch1][C][C][C][C@][Ring1][Branch1][Branch1][#C][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][O] |
Cc1ccccc1[C@H](O)CN1CCC[C@H](CNC(=O)C(C)(C)C)C1 | 119,897,035 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
O=C(c1cccc(-c2cnccn2)c1)N1CC[C@@]2(C1)CN(C(=O)c1ccc(O)nn1)CCO2 | 1,780,186,447 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][C][O][Ring1][S] |
CCCn1ncc(NC[C@@H]2CC[C@@H]3C[C@@H]23)c(Br)c1=O | 2,087,769,776 | [C][C][C][N][N][=C][C][Branch1][=N][N][C][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][=C][Branch1][C][Br][C][Ring1][#C][=O] |
Cn1cc(-c2nnc(N3CCO[C@H](C(C)(C)C)C3)n2C[C@@H]2CCCCS2(=O)=O)cn1 | 1,517,376,601 | [C][N][C][=C][Branch2][Ring2][#Branch2][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][N][Ring1][#C][C][C@@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=N][Ring2][Ring1][=N] |
CCO[C@H](CCn1c([C@@H]2CCOC2)nnc1N1CC[C@@](O)(c2cccc(F)c2)C1)C(C)C | 1,710,408,924 | [C][C][O][C@H1][Branch2][Ring2][#Branch2][C][C][N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C@@][Branch1][C][O][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][C][Branch1][C][C][C] |
N=[S@](=O)(Cc1ccc(F)c(F)c1)c1ccc(Cl)cc1Cl | 1,918,026,948 | [N][=S@][=Branch1][C][=O][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] |
CNC[C@]1(CN2C[C@@](C)(O)CO2)CCC[C@H]1C | 1,944,964,029 | [C][N][C][C@][Branch1][#C][C][N][C][C@@][Branch1][C][C][Branch1][C][O][C][O][Ring1][#Branch1][C][C][C][C@H1][Ring1][=N][C] |
CSc1ccc(NC(=O)COC(=O)[C@@H]2CCCc3n[nH]cc32)cc1 | 758,135,582 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] |
CCOc1cccc(CN2C(=O)N[C@](C)(c3ccccc3C)C2=O)n1 | 342,484,114 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=O][=N][Ring2][Ring1][=Branch1] |
COC(=O)c1cccc(NC[C@H](C)OC)n1 | 309,645,115 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C@H1][Branch1][C][C][O][C][=N][Ring1][N] |
C[C@@H]1CSC[C@H]1NCCC1(C)OCCO1 | 715,892,254 | [C][C@@H1][C][S][C][C@H1][Ring1][Branch1][N][C][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1] |
CCN[C@H](CC)CS(=O)(=O)CC1(C)CCC1 | 2,245,504,913 | [C][C][N][C@H1][Branch1][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
CCCC[C@@H](C)C(=O)N1CCC2(CN(C(=O)C3[C@H]4CCC[C@H]34)C2)C1 | 1,488,820,971 | [C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch1][C][Ring1][N][C][Ring1][S] |
CCN1CC[C@H](C(=O)[C@@H](O)[C@H]2CCNC2(C)C)S1(=O)=O | 2,198,692,024 | [C][C][N][C][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][C][C][N][C][Ring1][Branch1][Branch1][C][C][C][S][Ring1][S][=Branch1][C][=O][=O] |
O=C1COC[C@@]2(CCCC[C@@H]2C(F)(F)F)N1 | 1,936,119,155 | [O][=C][C][O][C][C@@][Branch1][S][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C] |
CCCc1ccc([C@@H](NC(=O)NCc2cccc(COC3CCOCC3)c2)C(C)C)cc1 | 522,102,679 | [C][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N] |
CCOC(=O)[C@H](N)[C@@](C)(O)[C@@H](C)CC(C)C | 1,917,191,324 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C] |
CNCC(F)(F)C(=O)NC1CC2(C1)CC2(C)C | 2,252,844,014 | [C][N][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][Branch1][C][C][C] |
C[C@H](CCCN)OC[C@H]1CCCCO1 | 52,605,082 | [C][C@H1][Branch1][Branch1][C][C][C][N][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
C=CCOCCN1CCO[C@](C)(CNC(=O)C2CCC(O)CC2)C1 | 1,107,906,076 | [C][=C][C][O][C][C][N][C][C][O][C@][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring2][Ring1][C] |
CC(C)(CC(=O)N[C@@H]1CC[C@H](CNC(=O)c2nccs2)C1)C1CC1 | 1,384,606,470 | [C][C][Branch1][C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C][C][C][C][Ring1][Ring1] |
CC[C@@H](N)[C@H]1[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C | 712,170,180 | [C][C][C@@H1][Branch1][C][N][C@H1][C@@H1][C][C@H1][Ring1][Ring2][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cn1ncc(Br)c1CN(CCCO)Cc1ccccc1 | 278,427,220 | [C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc(-c2cc(C(=O)Nc3ccnn3C3CCCCC3)c3cnn(C(C)C)c3n2)c(C)o1 | 822,031,066 | [C][C][=C][C][Branch2][Ring2][=N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][S] |
C[C@@H]1CCN[C@H](C)[C@@H]1C(=O)NC(C)(C)CCF | 1,910,873,590 | [C][C@@H1][C][C][N][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][F] |
COC(=O)[C@@H](CC(C)(C)C)NC(=O)COC/C=C\c1ccccc1 | 592,689,253 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCC1(C[C@]2(O)CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)CC1 | 1,990,609,547 | [C][O][C][C][Branch2][Ring1][S][C][C@][Branch1][C][O][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][Ring1][S][C][C][Ring2][Ring1][Ring2] |
O=C1C[C@@H]2[C@@H](CN1CC[C@@H]1CCNC1)C2(F)F | 1,946,710,976 | [O][=C][C][C@@H1][C@@H1][Branch1][=C][C][N][Ring1][=Branch1][C][C][C@@H1][C][C][N][C][Ring1][Branch1][C][Ring1][N][Branch1][C][F][F] |
CC(C)CCN(C)c1nnc([C@H]2CCCO2)n1Cc1ccc(N2CCO[C@@H](C)C2)nc1 | 1,509,294,645 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][N][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N] |
C#CCN(CC1CC1)C(=O)N[C@H](C)CNC(=O)OC(C)(C)C | 1,323,974,582 | [C][#C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)OCCC(=O)N(C)C1CCN(C[C@H]2CCO[C@H](C)C2)CC1 | 1,402,027,793 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][=N][C][C@H1][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=C] |
COC[C@@H]1CC[C@H](CN2CC[C@H]2CN(C)C)C1 | 1,908,383,794 | [C][O][C][C@@H1][C][C][C@H1][Branch1][=C][C][N][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][C][Ring1][=C] |
CC(C)C[C@H](ON)C(=O)N[C@H]1C[C@H]1CC(C)C | 1,948,677,120 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][O][N][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][C][Branch1][C][C][C] |
O=C(NCCC[C@@H]1CCCN1C[C@H]1CCC(F)(F)C1)c1ncc[nH]1 | 1,690,897,518 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=N][C][=C][NH1][Ring1][Branch1] |
N[C@]1([C@H](C(=O)O)C2CC2)C[C@H]2C=C[C@H]1C2 | 1,957,746,791 | [N][C@][Branch1][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][C@H1][C][=C][C@H1][Ring1][=N][C][Ring1][Branch1] |
CN(CCCO)C(=O)[C@@H]1CC2(CCCC2)CO1 | 1,969,457,084 | [C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][O][Ring1][=Branch2] |
CCCOCC(=O)N1CCC(N(C)Cc2ccc(OC)c(C)c2)CC1 | 1,734,266,819 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] |
CC[C@@H]1CCNC[C@]1(O)C[C@@H]1[C@H]2CCOC[C@H]21 | 1,999,955,903 | [C][C][C@@H1][C][C][N][C][C@][Ring1][=Branch1][Branch1][C][O][C][C@@H1][C@H1][C][C][O][C][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
Cn1nnc(N)c1C(=O)c1ccccc1Cl | 82,302,507 | [C][N][N][=N][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CC1=C(C)CN(c2nnc(Cc3csc(C)n3)n2CCCCN2CCOCC2)CC1 | 1,510,403,854 | [C][C][=C][Branch1][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][N][Ring1][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] |
O=C(NCCSCc1ccccc1F)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 | 490,848,021 | [O][=C][Branch1][#C][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
CC(=O)Oc1ccc(C[C@@H](NC(=O)C=Cc2ccco2)C(=O)NCc2ccccc2)cc1 | 2,325,924,063 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][P][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
COC1(CNC(=O)c2cc(C(C)(C)C)n3ncnc3n2)CCCCC1 | 1,361,373,535 | [C][O][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=N][C][C][C][C][C][Ring2][Ring1][#Branch1] |
CCOc1ccc(N2C[C@H](C(=O)Nc3cnn(CC(=O)NCCOC)c3)CC2=O)cc1 | 741,634,841 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][=Ring1][=N][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N] |
CNC[C@H](C)[C@@H](C)c1cnc(OC)cn1 | 702,194,422 | [C][N][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][N][=C][Branch1][Ring1][O][C][C][=N][Ring1][Branch2] |
COC[C@@H](COC(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O)OC | 1,771,776,941 | [C][O][C][C@@H1][Branch2][Ring1][S][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][=C][O][O][C] |
CC[C@]1(CNCC(C)(C)C(C)C)CCCN(C(=O)OC(C)(C)C)C1 | 1,946,164,566 | [C][C][C@][Branch1][S][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1] |
CSC[C@@H](C)C(=O)N1CCC(O)(CNCCC2CCCC2)CC1 | 1,328,155,232 | [C][S][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][N][C][N][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][S] |
N#Cc1cc(CC(=O)N2CC[C@@]3(C2)CN(C(=O)c2ccnc4ncccc24)CCO3)ccc1F | 1,781,299,360 | [N][#C][C][=C][C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][#C][F] |
C#CCCC(=O)N1CCCC12CN(C(=O)C(=O)Nc1cccnc1)C2 | 1,847,000,108 | [C][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C] |
C[C@@H]([C@H](C)S(C)(=O)=O)N(C)C(=O)NC1CCN(CC#N)CC1 | 1,318,520,857 | [C][C@@H1][Branch1][=N][C@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch2] |
O=C1Nc2cc(Cl)ccc2[C@@H]1C1CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)CC1 | 539,677,080 | [O][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2] |
N[C@]1(CC(=O)N2CCCCC2)CCSC1 | 1,933,284,838 | [N][C@][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][S][C][Ring1][=C] |
CCOC(C)(C)C(=O)N1C[C@H](C)[C@@H](CCN)C1 | 723,900,674 | [C][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][C][C][N][C][Ring1][=Branch2] |
COc1ccccc1C[C@]1(O)CNCC[C@@H]1C | 1,999,922,443 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][C][O][C][N][C][C][C@@H1][Ring1][#Branch1][C] |
COCc1cccc2sc(NC(=O)NCc3ccccc3COCc3ccccc3)nc12 | 519,197,833 | [C][O][C][C][=C][C][=C][C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2] |
CN[C@H](CC1(C)CC1)[C@@]1(O)CC[C@@H]1COC | 1,995,330,651 | [C][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][C][C][Ring1][Ring2][C@@][Branch1][C][O][C][C][C@@H1][Ring1][Branch1][C][O][C] |
Cc1nnc([C@@H](C)n2c(O)nnc2S)s1 | 392,087,723 | [C][C][=N][N][=C][Branch1][S][C@@H1][Branch1][C][C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][S][S][Ring1][=C] |
CC(C)(CNC(=O)N1C[C@@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)C(F)(F)F)C1)CC(F)(F)F | 1,565,124,255 | [C][C][Branch1][C][C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][C][C][C@@H1][Ring1][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1nc(CN2C[C@H](C3CC3)NC[C@@H]2C)oc1C | 231,679,681 | [C][C][N][=C][Branch2][Ring1][C][C][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C@@H1][Ring1][=Branch2][C][O][C][=Ring1][S][C] |
Fc1cc(C2CC2)nc(-c2ccc(Cl)c(Br)c2)n1 | 690,680,179 | [F][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][=N][Ring1][P] |
C=CCC[C@H](C)N1C[C@@H](C)[C@H](CNC(=O)c2cn(CC)nn2)C1 | 1,102,486,306 | [C][=C][C][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][N][=N][Ring1][#Branch1][C][Ring1][P] |
CN[C@@H](c1cnc2ccccn12)[C@@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 | 2,312,073,982 | [C][N][C@@H1][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C@@H1][C@@H1][C][C@H1][Ring1][Ring2][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
CCCc1noc(CN[C@H](C)CN(C)C(=O)[C@@H]2C[C@H]2C(C)(C)C)n1 | 1,507,099,220 | [C][C][C][C][=N][O][C][Branch2][Ring1][=N][C][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] |
Cc1nc([C@@H](C)N[C@H](CO)CNC(=O)c2nn(C)cc2C)no1 | 1,507,192,038 | [C][C][=N][C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][O][Ring2][Ring1][=Branch1] |
CC[C@@H](C)CN1CC2(CC[C@H](CNC(=O)Cc3cccc(F)c3)O2)C1 | 1,440,501,480 | [C][C][C@@H1][Branch1][C][C][C][N][C][C][Branch2][Ring1][N][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][P][C][Ring2][Ring1][Ring2] |
Cc1ccn(CC(=O)N[C@@H](C)CN(C)[C@@H]2CCNC2=O)c(=O)c1 | 1,367,835,227 | [C][C][C][=C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1] |
CCc1ccc(N2C[C@H](C(=O)N[C@@H](C)c3nccs3)CC2=O)cc1 | 106,000,614 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] |
C[C@@H](NCC1CCCCC1)[C@@H](C)NC(=O)Cn1ccc(C(F)F)n1 | 1,440,793,388 | [C][C@@H1][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][Branch2] |
CCOC1(CBr)CN(C(=O)C2C[C@@H]3[C@@H](C2)C3(C)C)C1 | 2,116,389,576 | [C][C][O][C][Branch1][Ring1][C][Br][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][Ring1][S] |
CCC(CC)C(=O)N[C@@H]1[C@H]2C[C@H]1N(C(C)=O)C2 | 1,584,434,495 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2] |
Cc1cc(C(=O)N[C@@H](CO)CNC(=O)[C@H](C)n2cncn2)co1 | 1,405,246,885 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][O][Ring2][Ring1][=Branch1] |