smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)Cn1ccc([C@@](C)(O)CC(=O)O)n1 | 1,952,185,108 | [C][C][Branch1][C][C][C][N][C][=C][C][Branch1][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][=N][Ring1][N] |
CCCn1ccnc1[C@H](N)[C@@]12CCOC[C@H]1C2 | 2,018,559,380 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][N][C@@][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
Cc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H]1CCN(C)[C@H](C)C1 | 352,184,966 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CCCN(C[C@H](C)O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F | 1,901,166,330 | [C][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][Branch1][C][F][F] |
CC[C@@H]1CN[C@H](C(=O)N2C3CCC2CC3)C1 | 1,976,328,597 | [C][C][C@@H1][C][N][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C][Ring1][=C] |
O=C(NNc1ncnc2ccsc12)c1ccnc2ccccc12 | 132,956,864 | [O][=C][Branch1][S][N][N][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
O=C(O)[C@@]1(Oc2cccnc2)CCOC[C@H]1F | 2,013,759,465 | [O][=C][Branch1][C][O][C@@][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][C][C@H1][Ring1][=N][F] |
CCOC(C)(C)CN1C[C@@H](F)[C@H](C(=O)O)C1 | 1,895,512,924 | [C][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C@@H1][Branch1][C][F][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2] |
CCN[C@H](c1cc(Br)nn1CC)[C@H](O)C1CCCC1 | 2,224,264,971 | [C][C][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][C@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1] |
CCOC(=O)N1CCC(NC(=O)COC(=O)[C@@H]2CC23CN(C(=O)OC(C)(C)C)C3)CC1 | 789,287,972 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][C][Ring2][Ring1][#Branch2] |
COC(=O)COc1c(C)cc(C(=O)N2CC[C@@H]3CC[C@]32CNC(=O)OC(C)(C)C)cc1C | 1,289,551,945 | [C][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@][Ring1][Ring2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2][C] |
CC(C)(C)OC(=O)N1CCC[C@H]([C@@H](O)[C@@H](N)Cc2c(F)cccc2Br)C1 | 2,273,783,106 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][Ring1] |
O=C(/C=C/c1ccc(Cl)nc1)NC1CCN(c2ccccn2)CC1 | 153,602,714 | [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
C[C@H]1C(=O)N(C(C)(C)CC(F)F)C[C@H]1CN | 1,988,709,146 | [C][C@H1][C][=Branch1][C][=O][N][Branch1][=C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][F][C][C@H1][Ring1][=N][C][N] |
N=c1[nH]c2nc(COc3ccc([N+](=O)[O-])cc3C=O)nc-2c(Cl)[nH]1 | 587,269,822 | [N][=C][NH1][C][=N][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=O][=N][C][Ring2][Ring1][C][=C][Branch1][C][Cl][NH1][Ring2][Ring1][#Branch1] |
O=C(NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53)Nc1cc(Br)c(F)cc1F | 488,717,513 | [O][=C][Branch2][Ring1][=N][N][C][C@][Branch1][C][O][C@H1][C@H1][C][C@@H1][C@H1][C@@H1][Branch1][#Branch1][C][C@H1][Ring1][Branch1][Ring1][Branch2][C@@H1][Ring1][O][C@@H1][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] |
O=C(Nc1ccc(C2(NC(=O)c3cccc4ccoc34)CCC2)cc1)c1ccc(Cl)o1 | 1,788,880,909 | [O][=C][Branch2][Ring2][=Branch2][N][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1] |
C[C@@H]1C[C@@H]1CCCN(C)[C@]1(CN)CN(C(=O)OC(C)(C)C)[C@@H]1C | 1,896,088,336 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][N][Branch1][C][C][C@][Branch1][Ring1][C][N][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=N][C] |
COCCN(CC(=O)OC(C)(C)C)S(=O)(=O)N(C)[C@H](C)CC#N | 619,749,744 | [C][O][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][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][#N] |
C=C[C@](C)(O)CC(=O)NCC[C@H](C)NC(=O)CCc1ccncn1 | 1,076,306,434 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=N][Ring1][=Branch1] |
C[C@@H](CCNC(=O)C[C@H]1CC(C)(C)CO1)NCCc1cccs1 | 1,366,466,082 | [C][C@@H1][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][N][C][C][C][=C][C][=C][S][Ring1][Branch1] |
CCN[C@@H]1CC[C@@H](N(CC)[C@H](C)COC)C1 | 250,638,610 | [C][C][N][C@@H1][C][C][C@@H1][Branch1][=N][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][O][C][C][Ring1][=N] |
CN1CC[C@@H](N=c2nc[nH]s2)C(C)(C)C1 | 1,959,469,895 | [C][N][C][C][C@@H1][Branch1][=Branch2][N][=C][N][=C][NH1][S][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C] |
CCOc1cc(C(=O)N(C)CCNCC[C@H]2CCCC2(F)F)on1 | 1,714,736,460 | [C][C][O][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][O][N][=Ring2][Ring1][Branch1] |
Cc1cccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](N(C)C(=O)N(C)C)C2)c1 | 1,168,236,550 | [C][C][=C][C][=C][C][Branch2][Ring2][=N][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N][=C][Ring2][Ring1][S] |
Cc1nc(I)cc(NC2CC3(CSC3)C2)n1 | 1,983,731,852 | [C][C][=N][C][Branch1][C][I][=C][C][Branch1][#C][N][C][C][C][Branch1][=Branch1][C][S][C][Ring1][Ring2][C][Ring1][#Branch1][=N][Ring1][#C] |
CCNC(=O)NCCCOC(=O)[C@@H](c1cccnc1)C1CCCCC1 | 870,193,598 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(C[S@](=O)Cc1ccc(Br)s1)NCCCOc1ccccc1F | 476,005,705 | [O][=C][Branch1][P][C][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCOc1ncc([C@@H](O)[C@@H](N)CC)s1 | 2,210,047,377 | [C][C][O][C][=N][C][=C][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][S][Ring1][O] |
C[C@H](C#N)C(=O)NCc1cccc(N2CC[C@@H](NCCCO)C2)n1 | 1,127,819,817 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#C][N][C][C][C@@H1][Branch1][=Branch1][N][C][C][C][O][C][Ring1][#Branch2][=N][Ring1][S] |
C[C@H]1CC(N)(CCC2COC2)C[C@H](C)N1C | 1,979,536,978 | [C][C@H1][C][C][Branch1][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Ring2][C][C@H1][Branch1][C][C][N][Ring1][=C][C] |
CC/C(N[C@H](C)c1cccc(S(N)(=O)=O)c1)=C1/C(=O)NC(=S)N(CC(C)C)C1=O | 814,397,756 | [C][C][/C][Branch2][Ring1][Branch2][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=O] |
NCC[C@@H]1CCCCN1c1ccncc1C(=O)O | 2,044,469,113 | [N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CCC[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(c2ccccn2)CCC1 | 1,763,801,778 | [C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=C][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][#Branch2] |
CSCC[C@@H](N)C(=O)N1CCCCC1(C)C | 1,937,573,225 | [C][S][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
CNc1cncc(N[C@@H]2CNCCC23CCC3)n1 | 2,053,716,909 | [C][N][C][=C][N][=C][C][Branch1][#C][N][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][=N][Ring1][S] |
Cc1ccoc1CN(C)CC[C@@H]1CNCCO1 | 310,550,819 | [C][C][C][=C][O][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CCN(C(=O)c1cccs1)[C@@H]1CCN(C(=O)[C@@H](C)C#N)C1 | 942,650,640 | [C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][O] |
Cc1ccc([C@H](C)C(=O)N(C)CCN(C)C(=O)C2CC=CC2)cc1 | 1,285,363,992 | [C][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
CCCCCCC(=O)NCC1CCN(C(=O)C[C@@H]2CCOC2)CC1 | 1,283,440,999 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][=C] |
C[C@@H](CNC(=O)c1nnn(C)n1)N(C)Cc1ccc(F)cn1 | 1,394,100,679 | [C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
C=CCN1CCN(CN2Cc3ccc(C(=O)O)cc3C2)C1=O | 1,588,838,374 | [C][=C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring1][N][C][Ring2][Ring1][C][=O] |
CN[C@H](c1cc(C)co1)[C@@H]1CSCCN1C | 716,217,135 | [C][N][C@H1][Branch1][O][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1][C@@H1][C][S][C][C][N][Ring1][=Branch1][C] |
[N-]=[N+]=NCC1CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1 | 1,912,158,474 | [N-1][=N+1][=N][C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][C][C][Ring1][S] |
COc1ccnc(NC[C@@H]2CCN2C)c1C | 1,977,305,271 | [C][O][C][=C][C][=N][C][Branch1][#Branch2][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=C][Ring1][=N][C] |
C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1C(=O)N1C[C@@H]2CC[C@H]1[C@H]2N | 2,310,482,742 | [C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Ring1][Branch1][N] |
CC[C@@H](Nc1[nH]c(=N)ccc1F)C(C)(C)O | 1,994,371,570 | [C][C][C@@H1][Branch1][=C][N][C][NH1][C][=Branch1][C][=N][C][=C][C][=Ring1][#Branch1][F][C][Branch1][C][C][Branch1][C][C][O] |
C[C@H](c1ccccc1Cl)N1CCC(CO)(NC(=O)C2CC2)CC1 | 1,393,838,743 | [C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][Branch1][Ring1][C][O][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][=C] |
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[C@H](CO)[C@@H](O)C3)cc2)cc1 | 545,281,312 | [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][=Branch2][C][=C][Ring1][P][C][=C][Ring2][Ring1][O] |
CCC(CC)c1cc(CNC(=O)NNC(=O)NCc2ccc(Cl)cc2)on1 | 173,751,391 | [C][C][C][Branch1][Ring1][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][N][=Ring2][Ring1][=Branch1] |
C[C@@H](CNC(=O)C[C@@H]1C=CCC1)N(C)C(=O)C1(C(F)F)CCC1 | 1,725,948,044 | [C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][#Branch1] |
CN(CCC(=O)O)C(=O)[C@@H]1CC[C@H](F)C1 | 1,930,646,968 | [C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1] |
CCO[C@@H]1C[C@H](NC(=O)N(C)Cc2cc(Cl)ccc2F)[C@H]1OC | 433,896,747 | [C][C][O][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C@H1][Ring2][Ring1][C][O][C] |
COCCCN1CCC[C@@H](NC(=O)Cc2ccc(F)c(F)c2)[C@@H]1C | 1,700,883,167 | [C][O][C][C][C][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Ring2][Ring1][C][C] |
C[C@H]1C[C@@H](CNc2cccc(=N)[nH]2)CCO1 | 389,368,036 | [C][C@H1][C][C@@H1][Branch1][=C][C][N][C][=C][C][=C][C][=Branch1][C][=N][NH1][Ring1][#Branch1][C][C][O][Ring1][#C] |
C[C@H]1C[C@@H](C(=O)OC(C)(C)C)CN(C(=O)Nc2ccc(C(=O)N=S(C)(C)=O)cc2)C1 | 1,680,310,406 | [C][C@H1][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][=S][Branch1][C][C][Branch1][C][C][=O][C][=C][Ring1][=N][C][Ring2][Ring1][=N] |
C#CCNC(=O)CN(CC)CCNC(=O)c1cccc2[nH]ncc12 | 1,753,086,510 | [C][#C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1] |
CCO[C@@H]1CCC[C@@](N)(C2=CCCO2)C1 | 1,933,732,590 | [C][C][O][C@@H1][C][C][C][C@@][Branch1][C][N][Branch1][Branch2][C][=C][C][C][O][Ring1][Branch1][C][Ring1][N] |
COc1cc([C@H](C)NCC[C@@H](C)[S@](C)=O)cc(OC)c1OC | 317,159,448 | [C][O][C][=C][C][Branch1][P][C@H1][Branch1][C][C][N][C][C][C@@H1][Branch1][C][C][S@][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] |
CC(C)(CCCN)CNCc1ccns1 | 1,960,136,433 | [C][C][Branch1][C][C][Branch1][Branch1][C][C][C][N][C][N][C][C][=C][C][=N][S][Ring1][Branch1] |
C[C@H]1[C@@H](C)[C@@H]1Cn1cc([C@H]2CCN2)nn1 | 1,959,112,416 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][N][C][=C][Branch1][#Branch1][C@H1][C][C][N][Ring1][Ring2][N][=N][Ring1][=Branch2] |
CC1(C)CN(C2(CN)CCCCC2)C1=O | 1,957,596,194 | [C][C][Branch1][C][C][C][N][Branch1][=N][C][Branch1][Ring1][C][N][C][C][C][C][C][Ring1][Branch2][C][Ring1][=N][=O] |
Cc1ccccc1CNC(=O)C1CC(CN)C1 | 1,916,769,317 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch1] |
COc1ccccc1N1CCC(NC(=O)N[C@@H](C)CS(=O)(=O)c2ccc(C)cc2)CC1 | 482,926,478 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1] |
N[C@@H](CCN1CCCC[C@H]1CO)c1ccccc1Br | 250,210,844 | [N][C@@H1][Branch1][=N][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
COc1ccccc1[C@H](NC(=O)C(=O)N1CCN(C2CCCC2)CC1)c1nccn1C | 785,624,309 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][C][=N][C][=C][N][Ring1][Branch1][C] |
O=C(CCNS(=O)(=O)c1cccc(Br)c1)N1CCO[C@H]([C@H]2CCCO2)C1 | 674,949,372 | [O][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][O][C@H1][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O] |
CC(C)[C@H](CNC(=O)NCC(=O)NCC#N)NC(=O)OC(C)(C)C | 496,752,979 | [C][C][Branch1][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][#N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC1=CC[C@](C)(C(=O)NCC2(NCc3n[nH]c(C)n3)CCCC2)CC1 | 1,698,805,151 | [C][C][=C][C][C@][Branch1][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][N][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch2] |
c1ncn(C2CC(N[C@H]3C[C@@H]4CC[C@@H]4C3)C2)n1 | 1,997,435,588 | [C][N][=C][N][Branch2][Ring1][Branch1][C][C][C][Branch1][=N][N][C@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][N][N][=Ring1][P] |
CCCN[C@@H]1C[C@@H](CC)N(CC[C@H](C)O)C1 | 1,936,322,901 | [C][C][C][N][C@@H1][C][C@@H1][Branch1][Ring1][C][C][N][Branch1][Branch2][C][C][C@H1][Branch1][C][C][O][C][Ring1][N] |
CC(C)(COc1ncc(Cl)cc1Cl)NC(=O)Cn1ccc(Br)cc1=O | 1,458,090,816 | [C][C][Branch1][C][C][Branch1][#C][C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Br][=C][C][Ring1][#Branch1][=O] |
C[C@@H](CN)[C@H](F)CN1CCOC(C)(C)C1 | 1,959,184,367 | [C][C@@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][F][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
CC[C@H](C)[C@@](C)(O)Cn1c(-c2cccc(Cl)c2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 | 1,693,935,538 | [C][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][N][C][=Branch1][C][=O][O][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][O] |
Cn1ccn2ncc(C(=O)N[C@@H]3CCC[C@@H]3Cc3ccc(F)cc3)c12 | 1,076,110,374 | [C][N][C][=C][N][N][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] |
CO[C@@H](C(=O)NC1(CNC(=O)c2cccc(C)c2)CC1)C1CCCC1 | 1,505,932,225 | [C][O][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][C][C][C][Ring1][Branch1] |
Cc1cnn(C)c1N(C)C[C@H]1CCC[C@H]1O | 2,210,924,327 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Branch1][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][O] |
CC(=O)N1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@H]2CCCO2)[C@@H](C)C1 | 460,941,387 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N][Ring1][#C][C][C@H1][C][C][C][O][Ring1][Branch1][C@@H1][Branch1][C][C][C][Ring2][Ring1][N] |
COC(=O)[C@H](c1cccc(Br)c1)N(C)Cc1nc(CS(C)(=O)=O)no1 | 501,771,542 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=N][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][O][Ring1][#Branch2] |
Cc1cccc2oc(C(=O)N[C@H]3CCC[C@@H](NCCCO)C3)cc12 | 1,266,078,483 | [C][C][=C][C][=C][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch1][N][C][C][C][O][C][Ring1][O][=C][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] |
CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N[C@@H]2CCCOC2)CC1=O | 516,111,189 | [C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][C][Ring1][=C][=O] |
Cc1c(CO)ccnc1N(C)C[C@H]1CCN1C | 2,013,528,181 | [C][C][=C][Branch1][Ring1][C][O][C][=C][N][=C][Ring1][Branch2][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C] |
F[C@@H]1C[C@@H]1NCC[C@@H]1CCCNCC1 | 1,887,537,447 | [F][C@@H1][C][C@@H1][Ring1][Ring1][N][C][C][C@@H1][C][C][C][N][C][C][Ring1][#Branch1] |
N[C@@H]1C[C@H]2C[C@@]2(C(=O)NC2CC[C@H]3C[C@@H]3CC2)C1 | 2,308,190,939 | [N][C@@H1][C][C@H1][C][C@@][Ring1][Ring1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][Branch2][C][Ring1][P] |
CCOC[C@H](CN)OCCc1ccsc1 | 1,908,283,293 | [C][C][O][C][C@H1][Branch1][Ring1][C][N][O][C][C][C][C][=C][S][C][=Ring1][Branch1] |
COC[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)[S@](=O)c3ccccc3)C[C@@H]21 | 1,784,613,206 | [C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
CC1(C)CCO[C@@H](CN[C@@H]2CCCCNC2)C1 | 2,246,990,576 | [C][C][Branch1][C][C][C][C][O][C@@H1][Branch1][N][C][N][C@@H1][C][C][C][C][N][C][Ring1][#Branch1][C][Ring1][S] |
CC(C)CCNC(=O)N1CC[C@@]2(O)C[C@H]2C1 | 663,404,367 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][C][C@H1][Ring1][Ring2][C][Ring1][Branch2] |
C[C@](O)(CC(=O)O)CC(=O)NC[C@H]1CCN(C(=O)CC2CCOCC2)[C@H]1c1cccnc1 | 1,813,065,501 | [C][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][O][C][C][Ring1][=Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1nccnc1CN(C)[C@@H](C)c1cncn1C | 2,075,204,783 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][N][=C][N][Ring1][Branch1][C] |
CC[C@H](N)[C@@H](CC)Oc1nnc2ccccc2n1 | 2,056,248,869 | [C][C][C@H1][Branch1][C][N][C@@H1][Branch1][Ring1][C][C][O][C][=N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
CCc1nn(C)cc1[C@H]1CNC(=O)N1CC | 721,745,508 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C] |
Cc1ccn(CC(=O)NCCNC(=O)[C@H]2CN3CCC2CC3)n1 | 1,349,068,604 | [C][C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch1] |
CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1NCC1(CO)CCN(C(=O)OC(C)(C)C)CC1 | 2,014,656,267 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][C][Branch1][Ring1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C] |
C[C@@H]1COC[C@]12N[C@@H](c1ccsc1)CO2 | 1,962,627,801 | [C][C@@H1][C][O][C][C@][Ring1][Branch1][N][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][O][Ring1][#Branch2] |
CCCCCC[C@H](C)NC(=O)NNC(=O)[C@H]1CCC(=O)N1 | 858,120,963 | [C][C][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] |
Cc1nc(C)c(C(=O)N2CCC[C@@H]2CNC(=O)[C@@]2(C)CC=CCC2)o1 | 1,296,430,333 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1][O][Ring2][Ring1][Branch2] |
CCC[C@H](N)C(=O)c1cnn2cc(C)cnc12 | 2,217,513,573 | [C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][C][C][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1] |
C#CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)Cn2ccnc2C)C1 | 1,845,820,709 | [C][#C][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][P] |
C=CCN(CC=C)C(=O)CN[C@@H]1CCN(C(=O)c2cncn2C)C1 | 1,184,000,180 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][N][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][=N] |