smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)N(C)C(=O)CN[C@@H]1CCN(C(=O)c2nnn(C)n2)[C@H]1C | 1,403,751,337 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][Ring1][=N][C] |
CCCC[C@H](N)CN(C)C(COC)COC | 701,732,496 | [C][C][C][C][C@H1][Branch1][C][N][C][N][Branch1][C][C][C][Branch1][Ring2][C][O][C][C][O][C] |
CCc1cnc(CN[C@H](C)[C@H]2[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)o1 | 400,463,045 | [C][C][C][=C][N][=C][Branch2][Ring1][S][C][N][C@H1][Branch1][C][C][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][O][Ring2][Ring1][=Branch1] |
C[C@H](CN1CCC[C@]2(C)COC[C@H]12)C(N)=S | 1,976,539,417 | [C][C@H1][Branch2][Ring1][C][C][N][C][C][C][C@][Branch1][C][C][C][O][C][C@H1][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][N][=S] |
COC1(C(=O)NCCCc2nc(C)no2)CS(=O)(=O)C1 | 1,464,785,784 | [C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][C] |
C[C@@H]1Cc2cccc(C(=O)N[C@H](CNC/C=C\Cl)C3CC3)c2O1 | 1,699,582,958 | [C][C@@H1][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][N][C][/C][=C][\Cl][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] |
COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(-n2nnnc2C)cc1 | 1,519,234,098 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][C][=C][Ring1][N] |
COc1nccc(C(=O)N[C@H]2CN(CCCC(C)(C)C)CC2(C)C)n1 | 1,410,061,705 | [C][O][C][=N][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] |
Cc1coc(OCC[C@H]2CCC[C@@H]2N)n1 | 1,930,522,762 | [C][C][=C][O][C][Branch1][N][O][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][=N][Ring1][=C] |
O=C(N[C@H]1CC[C@H](NCCOC2CCC2)CC1)c1conc1C1CC1 | 1,568,110,083 | [O][=C][Branch2][Ring1][=Branch1][N][C@H1][C][C][C@H1][Branch1][O][N][C][C][O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=C][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
O=C([C@@H]1CCCC12CC2)N1C[C@H]2CC[C@H]1[C@@H](O)C2 | 899,755,587 | [O][=C][Branch1][N][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Ring1][#Branch1] |
C=CCO[C@H](C)C(=O)NC[C@H]1CCCCN1C(=O)c1cnn(CC)n1 | 1,062,186,976 | [C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1] |
Cc1cccc(C(=O)NCCCN(C(=O)C[C@@H]2CCOC2)C(C)C)c1 | 1,497,620,500 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] |
CC[S@@](=O)CCC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc3cnccc3n1)CCO2 | 1,778,823,463 | [C][C][S@@][=Branch1][C][=O][C][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][=C][C][=N][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1] |
COc1cc([C@H](O)C(=O)[C@@H]2CC[C@@H](OC)C2)ccc1Br | 2,192,148,507 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][#Branch1][=C][C][=C][Ring1][P][Br] |
O=S1(=O)CCC[C@H](NC[C@@H]2C[C@H]3C[C@@H]2C3)C1 | 2,211,125,630 | [O][=S][=Branch1][C][=O][C][C][C][C@H1][Branch1][=N][N][C][C@@H1][C][C@H1][C][C@@H1][Ring1][Branch1][C][Ring1][Ring2][C][Ring1][#C] |
Cc1nc(NC(=O)C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)sc1C(F)(F)F | 558,663,118 | [C][C][N][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][S][C][=Ring2][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)n1cccc1C(=O)NCc1ccc(CCNC[C@@H](C)O)cc1 | 1,480,716,182 | [C][C][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][C][N][C][C@@H1][Branch1][C][C][O][C][=C][Ring1][=N] |
Cc1ccncc1N1CCN(C(=O)[C@](C)(C#N)CC(=O)O)CC1 | 1,611,215,816 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][O][C][C][Ring1][S] |
NC[C@@H]1CC[C@@H](CNC[C@@H]2[C@H]3CCC[C@H]32)O1 | 1,937,626,590 | [N][C][C@@H1][C][C][C@@H1][Branch1][=C][C][N][C][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][O][Ring1][=C] |
CC[C@H](NCCN(C)C)c1cccc(O)c1 | 1,991,830,209 | [C][C][C@H1][Branch1][=Branch2][N][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
Cc1cc(O[C@H]2CC2(F)F)c(C(=O)O)cn1 | 1,985,871,402 | [C][C][=C][C][Branch1][O][O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][#C] |
C[C@@H]1C[C@@H]([C@H](CN)N2CCC23CCC3)CCO1 | 1,998,495,158 | [C][C@@H1][C][C@@H1][Branch1][P][C@H1][Branch1][Ring1][C][N][N][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][C][O][Ring1][S] |
O=C(NC1(C(F)F)CC1)[C@@H]1C[C@H]2CC[C@@H]1O2 | 629,991,410 | [O][=C][Branch1][=C][N][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1] |
C=C(C)CN1CCCO[C@@H](CNC(=O)[C@@H](C)OCc2cnn[nH]2)C1 | 1,575,047,830 | [C][=C][Branch1][C][C][C][N][C][C][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][=C][N][=N][NH1][Ring1][Branch1][C][Ring2][Ring1][Ring2] |
C[C@@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)CCN1Cc1ccc(N)cn1 | 2,000,488,222 | [C][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][#C][C][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1] |
CC[C@H](C)[C@@H](C)NC(COC)(COC)COC | 1,945,323,060 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][Branch1][Ring2][C][O][C][Branch1][Ring2][C][O][C][C][O][C] |
C=CCC[C@H](C)N1C[C@@H](O)[C@H](NC(=O)Cc2ccccc2C(N)=O)C1 | 1,195,198,742 | [C][=C][C][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring1] |
Cc1ncsc1C(=O)N1C[C@H]2C[C@@H](NC(=O)CC(C)C)CC[C@H]2C1 | 1,424,657,470 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=N][C][Ring1][S] |
CN[C@@H](c1cnnc(C)c1)[C@@](C)(O)C1(C)CCC1 | 2,066,733,743 | [C][N][C@@H1][Branch1][N][C][=C][N][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
COc1ccc(C(C)(C(=O)O)C(=O)O)cc1F | 77,389,682 | [C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring1][=C][F] |
CN[C@H]1C[C@H](OC)CN(Cc2cccc(Br)c2Cl)C1 | 2,344,712,944 | [C][N][C@H1][C][C@H1][Branch1][Ring1][O][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl][C][Ring1][P] |
CN(CC1(CO)CC1)C(=O)C1CC(C2CC2)C1 | 1,915,539,300 | [C][N][Branch1][O][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1] |
CCCN[C@H](c1cncnc1)c1cnn(C)c1 | 87,423,758 | [C][C][C][N][C@H1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CO[C@@H]1C[C@@H]2C[C@H](NC[C@@H](C)F)[C@@H]2C1 | 1,888,334,627 | [C][O][C@@H1][C][C@@H1][C][C@H1][Branch1][Branch2][N][C][C@@H1][Branch1][C][C][F][C@@H1][Ring1][=Branch2][C][Ring1][N] |
O=C(Cn1cncn1)NC[C@@H](CO)NC(=O)[C@@H]1CCCC12CC2 | 1,425,530,011 | [O][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
CCc1nc(C(=O)NC[C@@]2(C)CCCCN2)c(Br)s1 | 2,113,188,883 | [C][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][C][N][Ring1][#Branch1][=C][Branch1][C][Br][S][Ring1][P] |
CN([C@@H]1C[C@@H]2CC[C@@H]2C1)[C@@H]1C[C@H]2NCC[C@@H]21 | 1,988,775,535 | [C][N][Branch1][N][C@@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C@@H1][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
CC[C@](O)(CNC(=O)OC(C)(C)C)[C@H](N)CC[C@@]12CCC[C@H]1C2 | 1,985,486,422 | [C][C][C@][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CCc1cc(N2CCC[C@H](NC(=O)C(=O)N[C@@H](Cn3cccn3)c3ccccc3)C2)ncn1 | 672,609,187 | [C][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=N][C][=N][Ring2][Ring1][#C] |
N[C@@H](c1cccc(Cl)c1)[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 | 1,997,000,151 | [N][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(C(=O)OC(C)(C)C)C(C)(C)C[C@H](N)C[C@]12CCCC[C@H]1CC2 | 2,251,165,684 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][Branch2] |
C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1CCc2nc(NC(=O)[C@H]3C[C@@H](O)C3)sc2C1 | 1,818,667,173 | [C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][S][C][=Ring1][=N][C][Ring1][P] |
C[C@H](CCOC[C@H]1CC[C@@H](N)CC1)N(C)C | 1,983,688,032 | [C][C@H1][Branch1][S][C][C][O][C][C@H1][C][C][C@@H1][Branch1][C][N][C][C][Ring1][#Branch1][N][Branch1][C][C][C] |
CCN[C@H](C[C@H](C)CC(C)(C)C)[C@@H]1C[C@@H](C)N1C(=O)OC(C)(C)C | 1,913,608,360 | [C][C][N][C@H1][Branch1][#C][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C@@H1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCSc1nccnc1-c1noc([C@@H](c2c(F)cccc2Cl)N2CCCCC2)n1 | 564,453,501 | [C][C][S][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Branch2][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] |
Cc1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)c(C)o1 | 247,813,327 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][C][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
CCOCc1nnc(N(C)CC(=O)Nc2ccc(C)cc2)n1CC1CCC(OC)CC1 | 1,728,978,612 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2] |
CCO[C@H](C(=O)N[C@@H](C)C1CCN(CCOC)CC1)c1ccccc1 | 1,442,228,873 | [C][C][O][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)[C@H](CNC(=O)Cc1ccc[nH]1)NCCc1c(F)cccc1F | 1,401,349,124 | [C][C][Branch1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
N=C(N)CC1CN(CCC[C@H]2CCOC2)C1 | 1,987,070,675 | [N][=C][Branch1][C][N][C][C][C][N][Branch1][O][C][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][N] |
COC[C@@]1(C(=O)Nc2ccc(Cl)c(Br)c2)CCCN1 | 643,688,972 | [C][O][C][C@@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][C][N][Ring1][S] |
CC[C@@H](C)NC(=O)CCNC(=O)C(=O)NC[C@H]1CCN1CC | 897,508,884 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][C] |
NN[C@H](C[C@@H]1CCCOCC1)[C@H]1CCCN(Cc2ccccc2)C1 | 2,249,041,414 | [N][N][C@H1][Branch1][O][C][C@@H1][C][C][C][O][C][C][Ring1][#Branch1][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
CNC(=O)CCn1c(-c2ccc(-n3cnnn3)cc2)nnc1N(C)C[C@H]1CCCCO1 | 1,517,593,065 | [C][N][C][=Branch1][C][=O][C][C][N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=N][N][=C][Ring1][S][N][Branch1][C][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CC(=O)CCCC(=O)N[C@H]1CCCN(c2ccc(C#N)nn2)C1 | 1,096,133,047 | [C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][Ring1][=C] |
O=C(CC1CC1)NC/C=C\CNC(=O)C1(c2ccccc2F)CCC1 | 1,533,333,628 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][O] |
COc1ccc(CCC(=O)N2CCC[C@@H](N(C)c3ncc(Br)cn3)C2)cc1 | 1,890,285,386 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][S][N][Branch1][C][C][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] |
CC(C)(C(=O)O)[C@]1(O)CO[C@H](C2CC2)C1 | 691,340,426 | [C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][O][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
C[C@@H]1O[C@H](C)C[C@@H]1NC1CCN(C(=O)OCc2ccccc2)CC1 | 384,516,645 | [C][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] |
FC(F)(F)[C@@H]1CN(c2nn3cc(-c4ccc(Cl)cc4)nc3s2)C[C@H]1C(F)(F)F | 681,667,594 | [F][C][Branch1][C][F][Branch1][C][F][C@@H1][C][N][Branch2][Ring1][#Branch2][C][=N][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][S][Ring1][#C][C][C@H1][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H](CNCC[C@H]1CCOC1)NC(=O)C1(C(F)(F)F)CCCC1 | 1,483,299,760 | [C][C@@H1][Branch1][N][C][N][C][C][C@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring1][=Branch2] |
N=c1cccc(N[C@H]2C[C@H]3CC[C@H]2[C@H](O)C3)[nH]1 | 2,024,796,993 | [N][=C][C][=C][C][=C][Branch1][P][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][Ring1][#Branch1][NH1][Ring1][S] |
O=C(N[C@H]1C[C@H](CBr)C1)c1ccc2nsnc2c1 | 2,057,031,791 | [O][=C][Branch1][N][N][C@H1][C][C@H1][Branch1][Ring1][C][Br][C][Ring1][=Branch1][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
C[C@@H]1C[C@@H]1CCC[C@H](COCC(F)F)NN | 1,896,100,096 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C@H1][Branch1][=Branch2][C][O][C][C][Branch1][C][F][F][N][N] |
COc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cc1csc(Cc2ccccc2)n1 | 797,069,272 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] |
CCN[C@H](c1cc(C)c(Br)o1)c1ccc(Cl)s1 | 1,917,532,834 | [C][C][N][C@H1][Branch1][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
CN(CCNC(=O)C1C2CC3CC(C2)CC1C3)C(=O)/C=C\C1CC1 | 1,496,156,390 | [C][N][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][\C][C][C][Ring1][Ring1] |
COc1ccc(N)c(NC[C@H]2CCCCN2)c1 | 2,016,952,637 | [C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][=C][Ring1][#C] |
Cc1cnccc1C(=O)NCCCCN(C)C | 274,589,912 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][C][C][C] |
COc1cc(Br)ccc1[C@@H](O)[C@@H]1CCCC(C)(C)C1 | 2,107,519,835 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
COc1ccc(CCN(C)C)cc1CC(=O)O | 212,426,017 | [C][O][C][=C][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][O] |
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)C(=O)N3CCc4c(F)cccc43)CC2)C1 | 460,597,424 | [C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C] |
Cc1noc(C)c1CN[C@@H](C)C12CC(CO1)C2 | 1,947,705,160 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1] |
Cn1ncc(Br)c1C(=O)NC[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)OC(C)(C)C | 2,240,995,239 | [C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(O)c1ncccc1N[C@@H]1CC[C@H]2CNC[C@H]21 | 2,043,930,055 | [O][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][Branch2] |
O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@]2(c5nc(-c6nccc7ccccc67)no5)[C@@H]4[C@H]3[C@@H]12 | 349,677,380 | [O][=C][C@H1][C@H1][C][C@H1][C@@H1][Ring1][Branch1][C@@][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1] |
Cc1ccccc1[C@H](C)NC(=O)[C@H](C)N[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 | 195,538,095 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] |
CC[C@](C)(OC)C(=O)N[C@H]1CCCC(=O)CC1 | 1,946,690,715 | [C][C][C@][Branch1][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2] |
CCCNC[C@@H](O)CN1CCC[C@](C)(CC)C1 | 2,004,211,092 | [C][C][C][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][Ring1][=Branch2] |
CCCCCNC[C@@H]1CCCN(C(=O)[C@@H]2CCc3cnc(C)n3C2)C1 | 1,714,078,939 | [C][C][C][C][C][N][C][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][C] |
CCCCCC(=O)NCC1CN(C(=O)[C@H]2CCc3ccccc3O2)C1 | 1,688,648,918 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring1][S] |
CN[C@H](c1coc(C)c1)[C@@H](O)C1CCOCC1 | 1,943,615,611 | [C][N][C@H1][Branch1][O][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] |
CON(C(=O)[C@H]1CO[C@H](C)CN1)C1CCS(=O)(=O)CC1 | 2,173,179,364 | [C][O][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][O][C@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
Cc1ccc(NC[C@H]2CCO[C@@H]2C)nn1 | 235,662,833 | [C][C][=C][C][=C][Branch1][O][N][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][N][=N][Ring1][=C] |
CCC[C@H](COC)N[C@H]1COC[C@@H]1F | 1,888,884,008 | [C][C][C][C@H1][Branch1][Ring2][C][O][C][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][F] |
Cc1nonc1CN1CCC(Oc2cccc3c2ccn3C)CC1 | 585,648,164 | [C][C][=N][O][N][=C][Ring1][Branch1][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][C][Ring1][P] |
Cc1nn(C)c(CN(C)[C@@H](CN)[C@H](C)C2CCC2)c1Br | 2,192,435,478 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][C][Br] |
COC1CCN(C2CN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)CC1 | 1,891,903,644 | [C][O][C][C][C][N][Branch2][Ring1][S][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
C1=C[C@H]2NC[C@@H]2C1 | 202,769,433 | [C][=C][C@H1][N][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1] |
CC1(NC(=O)OC(C)(C)C)CC(NCC(F)(F)C2CC2)(C(=O)O)C1 | 2,306,019,636 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][#C][N][C][C][Branch1][C][F][Branch1][C][F][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1] |
Cc1cc(C(=O)NCc2ccc(=N)[nH]c2)cc(C)c1Br | 2,235,678,510 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][Br] |
CN(C)c1ncnc2c1cc(C(=O)Nc1ncsc1C1CC1)n2C | 893,271,901 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][N][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][Ring1][S][C] |
CN(Cc1cccc(Br)c1OCCS(C)(=O)=O)C[C@@H]1C[C@@H]2CCC[C@H]2O1 | 1,193,485,236 | [C][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C@@H1][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][Ring1][Branch2] |
CC1(C)Oc2ccsc2[C@@H](NC(=O)NCCc2ccc(OCC(F)(F)F)nc2)[C@@H]1O | 1,634,524,893 | [C][C][Branch1][C][C][O][C][C][=C][S][C][=Ring1][Branch1][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][C@@H1][Ring2][Ring1][N][O] |
CN(C[C@H]1CCN1Cc1nc(C(F)F)no1)C(=O)C(N)=O | 1,263,809,198 | [C][N][Branch2][Ring1][#Branch1][C][C@H1][C][C][N][Ring1][Ring2][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][O][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O] |
COCCC(=O)N[C@H](CO)CNC(=O)c1cc(C2CC2)on1 | 1,382,529,556 | [C][O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] |
Cc1cc(C[C@@]2(CN)CCO[C@H](C)C2)n(C)n1 | 1,998,430,182 | [C][C][C][=C][Branch1][P][C][C@@][Branch1][Ring1][C][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch2][N][Branch1][C][C][N][=Ring1][S] |
CN[C@@H](c1cc(C)ncn1)[C@@]1(C)CCCN1C | 2,025,853,738 | [C][N][C@@H1][Branch1][N][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C@@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C] |
COc1ccc(C(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)cc1N1CCNC1=O | 460,701,490 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2][N][C][C][N][C][Ring1][Branch1][=O] |