smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC1(C)CCCN(C(=O)C(F)(F)F)[C@H]1CN | 1,880,053,637 | [C][C][Branch1][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][=N][C][N] |
CCO[C@@H]1CNCC[C@]1(O)C[C@H]1C=CCCC1 | 1,947,577,064 | [C][C][O][C@@H1][C][N][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][C@H1][C][=C][C][C][C][Ring1][=Branch1] |
COC(=O)c1cc(NC(=O)C[C@@H]2CN(Cc3ccccc3)CCO2)ccc1Br | 548,707,734 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch1][Br] |
C=C/C=C\CCNC(=O)N[C@H](CCNC(=O)OC(C)(C)C)C(F)F | 1,664,493,482 | [C][=C][/C][=C][\C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][F] |
O=C(Cc1ccc(O)cn1)NC[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)[C@H]1c1cccnc1 | 1,813,497,583 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][N][C][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][NH1][Ring1][Branch2][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CO[C@@H](C(=O)N(C)[C@H](C)CNC(=O)c1cccs1)C1CCCC1 | 1,486,792,357 | [C][O][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
CC[C@@H](CN)CC(=O)N(C)C(C)(C)C | 381,932,380 | [C][C][C@@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
CCOC(=O)C[C@@H]1CCCC[C@@]1(O)CN1CCC(c2nc(-c3ccccn3)no2)CC1 | 1,653,286,157 | [C][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] |
Cc1cc(N2CCOCC2)ccc1NC(=O)N1CC[C@H](C)[C@@H]1c1ccc(C(F)(F)F)cc1 | 437,390,112 | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
COC[C@H](C)CC[S@](=O)C[C@H]1NCC[C@H]1C | 2,245,082,279 | [C][O][C][C@H1][Branch1][C][C][C][C][S@][=Branch1][C][=O][C][C@H1][N][C][C][C@H1][Ring1][Branch1][C] |
COC(=O)c1ccc2c(c1)[C@@H](CNC(=O)C1(NC(=O)NC(C)C)CCCCC1)CCC2 | 1,640,113,565 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=N][C][C][C][Ring2][Ring1][Branch2] |
COc1ccc(C(=O)N2CC[C@H](N3CCN(CC#N)CC3)C2)cn1 | 1,052,047,054 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch2][C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] |
CN(C[C@@H]1C[C@@]2(CCNC2)CO1)c1ccc(Br)cc1 | 903,786,127 | [C][N][Branch1][P][C][C@@H1][C][C@@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][O][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
Cc1c(CO)ccnc1NC[C@H]1OCC[C@@H]1F | 2,012,004,695 | [C][C][=C][Branch1][Ring1][C][O][C][=C][N][=C][Ring1][Branch2][N][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][F] |
CC[C@@H](NC(=O)c1ccc(NCCN2CCOCC2)c(Cl)c1)[C@@H](O)c1ccccc1F | 1,294,808,542 | [C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][S][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC(C)NCCN1C[C@H]2[C@@H](C1)[C@@H]2C(F)(F)F | 381,182,498 | [C][C][Branch1][C][C][N][C][C][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F] |
CCC(=CC(=O)N[C@H](C)[C@@H]1CN(C(=O)C2(C)CC=CC2)CCO1)CC | 1,718,349,018 | [C][C][C][=Branch2][Ring2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][C][O][Ring1][=C][C][C] |
C[C@@H]1CC[C@H](C(=O)N2CC[C@@H]3CNC[C@@H]32)C1 | 1,938,005,644 | [C][C@@H1][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][Ring1][#C] |
C[C@H](CC(=O)[C@@H](O)[C@@H]1COCCO1)C(C)(C)C | 2,020,582,797 | [C][C@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCCC[C@@H](C)C(=O)NC1(CNC(=O)c2cc3c([nH]2)CCC3)CC1 | 1,410,757,609 | [C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] |
CC1(C(=O)NC[C@@H]2CC[C@H](NC(=O)C3(C(F)F)CCC3)C2)CC1 | 1,425,746,333 | [C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@@H1][C][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][Ring1][#C][C][C][Ring2][Ring1][=Branch1] |
CCn1cc(C[C@@H](O)[C@@H]2CCC[C@@H](N)C2)cn1 | 718,039,477 | [C][C][N][C][=C][Branch1][P][C][C@@H1][Branch1][C][O][C@@H1][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1][C][=N][Ring1][#C] |
CC1(C)CC[C@H]1C(=O)NC/C=C/CNC(=O)C1(c2ccccc2)CC1 | 1,759,749,377 | [C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] |
CNCCNC(=O)NNC(=O)Cc1ccc2ccccc2c1 | 841,936,274 | [C][N][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CCCn1cc([C@H](O)[C@@H](N)[C@H]2[C@H]3CCC[C@H]32)cn1 | 2,049,180,539 | [C][C][C][N][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][=N][Ring1][#C] |
C[C@H]1CN[C@H](CN2CCCc3ncccc32)C1 | 2,004,089,653 | [C][C@H1][C][N][C@H1][Branch1][S][C][N][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][S] |
C[C@@H]1CCC[C@H](CNC(=O)[C@H]2C[C@](C)(F)C2)N1 | 2,021,372,214 | [C][C@@H1][C][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C@][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1][N][Ring1][S] |
O=C1CN(S(=O)(=O)c2cccc(C(=O)OC[C@@H]3Cc4cc(F)ccc4O3)c2)CCN1 | 740,591,024 | [O][=C][C][N][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][C][N][Ring2][Ring1][=N] |
Cc1cc(C)n(C[C@@H]2CN(c3nnc([C@@H]4CCC(=O)N4)n3CCN(C)C(C)C)CCO2)n1 | 1,290,661,020 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][N][C][C@@H1][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][C][O][Ring2][Ring1][Branch2][N][=Ring2][Ring1][#C] |
CCO[C@H](C)C(=O)N1C[C@@H]2CC[C@H](C1)N2CCc1ccc(C)cc1 | 1,420,797,362 | [C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
CN=c1nc(-c2ccnc(C)c2C)nc[nH]1 | 1,993,634,331 | [C][N][=C][N][=C][Branch1][=N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=C][NH1][Ring1][=C] |
CCCn1cc([C@@H](Cn2nccc2C)NC)nn1 | 715,061,546 | [C][C][C][N][C][=C][Branch1][#C][C@@H1][Branch1][#Branch2][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][N][=N][Ring1][#C] |
CC(C)C#CC(=O)NCCN1CCC(NC(=O)Cc2cnoc2)CC1 | 1,055,572,596 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=N][O][C][=Ring1][Branch1][C][C][Ring1][#C] |
CCN[C@@H](C1[C@@H](C)[C@@H]1C)[C@H]1NCC[C@H]1C | 1,959,974,842 | [C][C][N][C@@H1][Branch1][#Branch2][C][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][C@H1][N][C][C][C@H1][Ring1][Branch1][C] |
CC(C)CCCCC(=O)N1CC(N(C)C(=O)/C=C\c2ccc[nH]2)C1 | 1,722,134,484 | [C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][#C] |
COc1cc([C@@H](C)N[C@H]2[C@H]3COC[C@H]32)sn1 | 1,982,256,997 | [C][O][C][C][=C][Branch1][S][C@@H1][Branch1][C][C][N][C@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][S][N][=Ring1][=C] |
CN(C[C@@H]1C[C@@H]1F)[C@@H]1CCCC(F)(F)[C@H]1O | 1,896,343,935 | [C][N][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][F][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Ring1][Branch2][O] |
Cc1ncsc1CN(C)c1nnc(CC(C)C)n1CC[C@@H](C(F)F)N1CCOCC1 | 1,692,930,275 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1] |
COCC(C)(C)CC(=O)N1CC[C@H](N(C)C(=O)OC(C)(C)C)C1 | 497,131,445 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CC(=O)c1ccc(OC(=O)C2(c3cccc(F)c3)CCC2)cc1Cl | 1,538,260,128 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][Cl] |
COCCC1(CNC(=O)NCc2c(C)cc(C)nc2O)CCCC1 | 268,626,799 | [C][O][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][O][C][C][C][C][Ring2][Ring1][Ring2] |
C(CNC[C@@H]1C[C@@H]2C[C@@H]2C1)C[C@H]1CCN1 | 1,960,420,205 | [C][Branch1][=C][C][N][C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C@H1][C][C][N][Ring1][Ring2] |
CCc1noc([C@@H]2CCCCN2C(=O)c2[nH]nc(Cl)c2CNCc2ccccn2)n1 | 1,853,406,678 | [C][C][C][=N][O][C][Branch2][Ring2][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][N] |
CC/C(=C/CN1CCO[C@H](C)[C@H]1C)C(=O)O | 380,380,262 | [C][C][/C][=Branch1][#C][=C][/C][N][C][C][O][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][O] |
CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(C(=O)OC(C)(C)C)[nH]n1 | 1,469,322,105 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][NH1][N][=Ring1][N] |
CC[C@H](C)n1c(SCc2nc([C@H](C)C(=O)OC(C)(C)C)no2)nnc1-c1ccccc1 | 482,563,325 | [C][C][C@H1][Branch1][C][C][N][C][Branch2][Ring1][=C][S][C][C][=N][C][Branch2][Ring1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=C][=N][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Oc1cc(CNCc2ncoc2C2CC2)ccn1 | 1,965,975,687 | [O][C][=C][C][Branch1][S][C][N][C][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][=N][Ring1][P] |
C[C@H](C#N)C(=O)NC[C@]1(C)CN(CCCC2CCC2)CCO1 | 1,107,821,316 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Ring2][C][C][O][Ring1][=C] |
CCOC(=O)C=CN1C[C@@]2(C)CC[C@@]1(CO)C2 | 2,022,068,029 | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][C@@][Branch1][C][C][C][C][C@@][Ring1][#Branch1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
Cc1c(C(=O)NC2(CNC(=O)C#CC(C)(C)C)CCC2)nnn1C | 1,062,982,578 | [C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=C][N][=N][N][Ring2][Ring1][=Branch1][C] |
C=C(Cl)CN1CCN(CCNC(=O)Cn2nc(C)cc2C)CC1 | 1,419,127,260 | [C][=C][Branch1][C][Cl][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] |
Cc1sccc1CC(=O)N(C)Cc1cc[nH]n1 | 345,520,618 | [C][C][S][C][=C][C][=Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][NH1][N][=Ring1][Branch1] |
C[C@H]1CCC=C[C@@H]1Nc1ncc(CO)cn1 | 1,982,780,362 | [C][C@H1][C][C][C][=C][C@@H1][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring1][C][O][C][=N][Ring1][Branch2] |
C#CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc2nc(O)[nH]c2cc1Br | 1,664,903,790 | [C][#C][C][N][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][N][=C][Branch1][C][O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Br] |
Cn1ncnc1CNC/C=C/CNC(=O)CCc1cncnc1 | 1,732,877,065 | [C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1] |
Cc1nc2nc(N)nn2c(C)c1CC(=O)NCc1ccccc1CS(=O)(=O)NC(C)C | 24,612,005 | [C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C] |
CSC[C@@H](C(=O)Nc1ccc2c(c1)C(=O)CC(C)(C)O2)N1C(=O)[C@H]2CCCC[C@H]2C1=O | 567,769,328 | [C][S][C][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
NC(=O)N[C@H]1CCN(C(=O)C(=O)NC[C@H]2CCCC23CC3)C1 | 1,328,818,286 | [N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][Ring2][Ring1][C] |
Cc1c(N)cccc1NC(=O)NC[C@H](n1cccn1)C(F)(F)F | 625,907,484 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](NCC1(N)CC(F)(F)C1)[C@H]1C[C@H]1C | 1,932,331,817 | [C][C@H1][Branch2][Ring1][C][N][C][C][Branch1][C][N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C] |
O=[S@](Cc1ccc(F)c(Br)c1)C(c1ccc(F)cc1)c1ccc(F)cc1 | 513,768,113 | [O][=S@][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COc1nc(NC(=O)C[C@@H]2CCC[C@H]2C)n[nH]1 | 187,727,270 | [C][O][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=N][NH1][Ring1][#C] |
CNCc1cc(Br)cnc1N(C)[C@H]1CCOC(C)(C)C1 | 2,161,596,604 | [C][N][C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][Branch1][C][C][C@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
COCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1 | 773,815,080 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] |
COc1cccnc1C(=O)N1CCC([C@H](C)NCC[C@@H](C)F)CC1 | 1,481,340,571 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C@H1][Branch1][C][C][N][C][C][C@@H1][Branch1][C][C][F][C][C][Ring1][=C] |
COC(=O)[C@@H](CC(C)C)OC(=O)[C@@H]1CCCCN1c1nccs1 | 1,850,434,696 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1] |
CN(C[C@]12CCCC[C@@H]1C2)C(=O)N1CC(N)C1 | 1,998,450,338 | [C][N][Branch1][=N][C][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][C][Ring1][Branch1] |
CC[C@@](C)(CC(=O)NS(=O)(=O)N1CCNCC1)C(=O)O | 2,179,331,817 | [C][C][C@@][Branch1][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
N[C@H](CC(=O)NCC1CCOCC1)C1CCC1 | 1,941,328,912 | [N][C@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
Cc1cc(N[C@@H]2CCNCC2(F)F)c(C)nn1 | 2,246,411,584 | [C][C][=C][C][Branch1][=C][N][C@@H1][C][C][N][C][C][Ring1][=Branch1][Branch1][C][F][F][=C][Branch1][C][C][N][=N][Ring1][S] |
Cc1cc(C(=O)N[C@@H](C)CCCCNC(=O)[C@H](C)C2CCC2)n(C)n1 | 1,682,013,729 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] |
CO[C@H]1CNC[C@H](OCC(C)(C)F)C1 | 1,956,320,887 | [C][O][C@H1][C][N][C][C@H1][Branch1][O][O][C][C][Branch1][C][C][Branch1][C][C][F][C][Ring1][N] |
Cn1ccc(CN2CC[C@@H](CNC(=O)CC(N)=O)C2)cc1=O | 1,713,525,203 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][C@@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][Ring1][=N][=C][C][Ring2][Ring1][Ring2][=O] |
C[C@](NC(=O)CN1CCN(c2ccccn2)CC1)(C(N)=O)c1cccc(C(F)(F)F)c1 | 488,345,258 | [C][C@][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] |
C/C=C(\C)C(=O)NC[C@H](CC)NC(=O)CCc1ccccc1OC | 1,759,310,308 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
NC(=O)[C@H]1CCCN(c2ccc(C(=O)NC[C@]3(N4CCOCC4)CCSC3)cc2)C1 | 115,712,055 | [N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][S][C][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][O] |
CCC(N)(CC)C(=O)N1CCCC[C@H]1C | 86,812,362 | [C][C][C][Branch1][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C] |
O=C(O)c1ccnc(SCc2cnoc2)n1 | 1,901,787,168 | [O][=C][Branch1][C][O][C][=C][C][=N][C][Branch1][#Branch2][S][C][C][C][=N][O][C][=Ring1][Branch1][=N][Ring1][=N] |
COc1cc(Br)c([C@@H](N)[C@H]2[C@H]3CCCCC[C@H]32)cc1C | 2,236,022,077 | [C][O][C][=C][C][Branch1][C][Br][=C][Branch1][P][C@@H1][Branch1][C][N][C@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2][C][=C][Ring1][P][C] |
CN[C@H](c1ncc(C)cc1F)[C@@H](O)c1ccncc1Br | 2,199,286,958 | [C][N][C@H1][Branch1][=N][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][Br] |
Cc1cc(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c(F)cc1Br | 685,226,707 | [C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][#C][=C][Branch1][C][F][C][=C][Ring2][Ring1][=Branch2][Br] |
Cc1cnc([C@@H](O)[C@@H](CNC(=O)OC(C)(C)C)C(F)(F)F)c(C)n1 | 2,299,485,454 | [C][C][=C][N][=C][Branch2][Ring1][#C][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][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] |
Cc1ccc([C@@](C)(C(=O)O)N(CCCO)C(=O)OC(C)(C)C)s1 | 1,936,564,468 | [C][C][=C][C][=C][Branch2][Ring1][S][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][=Branch1] |
Cc1nn(C)c(C)c1C=NNC(=O)c1cccc(-c2nn[nH]n2)c1 | 737,508,016 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O] |
C[C@@H](CN(C)C(=O)[C@H]1CCC=CCCC1)NCc1nc(C2CC2)n[nH]1 | 1,485,891,189 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][C][C][Ring1][Branch2][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2] |
C[C@@H]1C[C@H]1NC(=N)NCCCN1CCCCC1 | 864,450,278 | [C][C@@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=N][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
CNC(=O)[C@@H](C)CN(C)c1nnc(-c2c[nH]c3ccccc23)n1Cc1nc(C)c(C)s1 | 1,314,950,655 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][=C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] |
CO[C@]1(CO)CCN(S(=O)(=O)c2nccnc2Cl)C1 | 2,270,899,203 | [C][O][C@][Branch1][Ring1][C][O][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][Cl][C][Ring1][P] |
N[C@@H](C[C@H]1CCCO1)c1nc(CC2CC2)no1 | 1,927,145,323 | [N][C@@H1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][O][Ring1][=Branch2] |
CC[C@](C)(CN)C(=O)NC[C@H]1CCO[C@@H](C)C1 | 388,996,544 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
Cc1nccn1CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1ccnc1C)C2 | 1,801,312,290 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring2][Ring1][C] |
C=CCO[C@H](C)C(=O)NCCCN[C@H](C)c1nc(C2CC2)no1 | 1,177,276,570 | [C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C@H1][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] |
CC(C)(C)OC(=O)N[C@@H](CNC(=O)C(=O)NC1CCN(C[C@@H]2CCOC2)CC1)C1CC1 | 793,652,620 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][N][C][C][C][Ring1][Ring1] |
CC[C@@H]1C[C@H]1C(=O)NCC[C@H]1CCCCN1C(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 1,388,804,649 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CCCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(c2cccc(OC)c2)CC1 | 1,745,795,245 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][=C] |
CCC[C@H](C)CC(=O)NC1CN(C(=O)c2oc(CC(C)C)nc2C)C1 | 1,409,037,476 | [C][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][C][=Ring1][=Branch2][C][C][Ring1][S] |
C[C@](O)(COc1cccc(F)c1)C(=O)O | 70,713,017 | [C][C@][Branch1][C][O][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
C[C@H]1CC[C@H](C(=O)Nc2cncc(F)c2)CN1 | 397,078,644 | [C][C@H1][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][Ring1][S] |
C[C@@H]([C@@H]1CCOC1)N(C)[C@H](C)CCN | 1,955,287,148 | [C][C@@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][N] |
CCNC[C@@H](C)CN1CCc2ccn(C)c2C1 | 2,004,180,469 | [C][C][N][C][C@@H1][Branch1][C][C][C][N][C][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2] |