smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)(C)OC(=O)N1CCC(c2csc(NC(=O)C3=CS(=O)(=O)CCC3)n2)CC1 | 1,468,609,399 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Branch2][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
CCOC(=O)c1cnn2c(C(=O)NC[C@H](C)N3CCN(c4ccccc4)CC3)ccnc12 | 533,870,825 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=N][C][=Ring2][Ring1][O][Ring2][Ring1][Branch2] |
O=C(CN1CCN(C(=O)C2(CNC(=O)OCc3ccccc3)CCCC2)CC1)NC1CC1 | 1,540,429,559 | [O][=C][Branch2][Ring2][O][C][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][P][C][C][Ring2][Ring1][=Branch2][N][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N1CCC(N)(c2cccc(C3CCCC3)c2)CC1 | 2,260,731,041 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][C] |
Cc1ccc([C@@H](O)[C@@H]2CN(C(=O)OC(C)(C)C)c3ccccc32)cc1 | 695,454,423 | [C][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch1][C][O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][=C][Ring2][Ring1][Branch2] |
CCN(C[C@@H](C)C#N)S(=O)(=O)N(CC(C)=O)CC(C)C | 420,704,458 | [C][C][N][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][C][Branch1][C][C][C] |
CCO[C@@H](C)C(=O)NCCC[C@@H]1CCCN1Cc1cnc(C)s1 | 1,714,508,790 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] |
O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc2c(c1)OCCCO2 | 23,535,333 | [O][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] |
Cc1c[nH]c(=N)nc1N(C)OCc1ccccc1 | 1,928,699,935 | [C][C][=C][NH1][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][N][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(F)cc1CNC(=O)N1CCC([C@@H]2CCOC2)CC1 | 369,960,215 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][O] |
CCCCC[C@@](C)(O)NCCCOC | 1,893,149,864 | [C][C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][N][C][C][C][O][C] |
CO[C@@H]1C[C@@H]1NC[C@H]1Cc2cc(C)ccc2O1 | 2,014,587,354 | [C][O][C@@H1][C][C@@H1][Ring1][Ring1][N][C][C@H1][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] |
C[C@@H](CO)N(C)C[C@]1(CN)CC[C@@H](C)C1 | 1,957,975,684 | [C][C@@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][C@][Branch1][Ring1][C][N][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2] |
O=C(O)C[C@H]1CC(F)(F)CN1C[C@@H]1CC12CC2 | 2,022,630,252 | [O][=C][Branch1][C][O][C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1][C][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
COc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCc3ccncc3)cc2)c1 | 614,380,791 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][#C] |
O=C(c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)N1CCC[C@H](n2ccnc2)C1 | 590,730,250 | [O][=C][Branch2][Ring2][C][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1][N][C][C][C][C@H1][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][O] |
O=C(NCc1ccc(-c2cccnc2)cc1)N[C@H](c1ccc(Cl)cc1)c1cccs1 | 465,645,615 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] |
O=C(O)[C@@H]1CC[C@H]1C(=O)NCCC1=CCCC1 | 397,466,477 | [O][=C][Branch1][C][O][C@@H1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][Ring1][Branch1] |
Nc1ccc(C(=O)N[C@@H]2CC=CCC2)c(N)c1 | 88,746,465 | [N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][S] |
CN(C[C@@](O)(CN)C(C)(C)C)[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,216,548,785 | [C][N][Branch2][Ring1][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(=O)N1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cscc2C)CC1 | 1,508,223,104 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch2] |
COc1cccc([C@H](CNC2CC2)OCCCO)c1Br | 1,927,246,172 | [C][O][C][=C][C][=C][C][Branch1][S][C@H1][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][O][C][C][C][O][=C][Ring1][P][Br] |
C[C@@H](Nc1cnccn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c(F)ccc(O)c1F)C2 | 1,797,780,456 | [C][C@@H1][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][F][C][Ring2][Ring1][Ring1] |
CCCSCC(=O)N1CC2(CCN(C(=O)C(F)F)CC2)C[C@H]1C | 1,739,918,722 | [C][C][C][S][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][F][C][C][Ring1][O][C][C@H1][Ring1][#C][C] |
C=CCCCNCCCNC(=O)C[C@@H]1CCCS1(=O)=O | 1,163,368,085 | [C][=C][C][C][C][N][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] |
CC(C)N1CCC[C@H]1C(=O)NCC1(C)CCN(CC[C@H](C)F)CC1 | 1,484,136,363 | [C][C][Branch1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][N][Branch1][Branch2][C][C][C@H1][Branch1][C][C][F][C][C][Ring1][N] |
CCOCCCN(C)C[C@@H](NC)[C@@H]1CC1(C)C | 2,024,233,900 | [C][C][O][C][C][C][N][Branch1][C][C][C][C@@H1][Branch1][Ring1][N][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CN1CCCc2cc(CNC(=O)C(=O)Nc3nc(C(C)(C)C)ns3)ccc21 | 265,614,770 | [C][N][C][C][C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][S][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2] |
C[C@@H]1CC[C@@H](CNC[C@@]2(C)CCOC2)NC1 | 1,936,990,940 | [C][C@@H1][C][C][C@@H1][Branch1][=C][C][N][C][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1][N][C][Ring1][#C] |
COC1(CC(=O)N2CCC[C@H](C)[C@@H]2CNC(=O)/C=C/C2CC2)CCC1 | 1,532,610,240 | [C][O][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch1] |
C[C@](CN)(c1ccccc1)[C@H](O)c1cnc[nH]1 | 1,944,306,821 | [C][C@][Branch1][Ring1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][N][=C][NH1][Ring1][Branch1] |
CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)c2ccc(Br)c(Cl)c2)CC[C@H]1CO | 2,122,231,844 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C@H1][Ring1][S][C][O] |
Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)c4ncccn4)CCO3)C2)c1Cl | 1,834,299,659 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][O][Ring1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][N][Cl] |
CC(C)(C)OC(=O)N[C@@H]1C[C@]12C[C@@H]2[C@H](O)C[C@H]1CC[C@@H]2C[C@H]1CO2 | 2,298,451,962 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@][Ring1][Ring1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1] |
O=C(c1cc2c(nc1O)CCCCC2)N1CCc2nc(-c3ccccc3Cl)sc2C1 | 576,375,932 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][#Branch2][N][C][C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][C][=Ring1][N][C][Ring1][S] |
COC[C@@H](C)NCCO[C@@H](C)C1CCC1 | 719,765,393 | [C][O][C][C@@H1][Branch1][C][C][N][C][C][O][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CC(C)Oc1ccccc1NC(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 | 502,452,575 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][P] |
CCCN(C(=O)[C@@H](C)S(C)(=O)=O)[C@@H]1CCN(CC(N)=O)C1 | 1,418,873,448 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][=Branch2] |
CCOC(=O)c1cc2sc(N)nc2cn1 | 261,257,272 | [C][C][O][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][N][=N][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2] |
COc1ccnc(N2CC[C@@H]3C[C@@]3(O)C2)c1 | 1,980,980,432 | [C][O][C][=C][C][=N][C][Branch1][#C][N][C][C][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=C] |
C=C/C(C)=C/CC(=O)NCCN(C)C(=O)[C@@H]1C[C@H]1c1ccccc1 | 1,745,215,630 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H](NC(=O)Cc1ccoc1)C1CN(C[C@@H]2CCC(F)(F)C2)C1 | 1,394,234,643 | [C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][O][C][=Ring1][Branch1][C][C][N][Branch1][#C][C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Ring1][N] |
CCO[C@@H]1C[C@@H](N[C@H](C)C(C)(C)N)C1(C)C | 1,991,746,110 | [C][C][O][C@@H1][C][C@@H1][Branch1][=C][N][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][O][Branch1][C][C][C] |
Nc1cnc(C(=O)NCCc2ccccc2)cn1 | 228,566,508 | [N][C][=C][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][P] |
Cc1cc(NC(=O)C(=O)NC2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)sn1 | 498,807,054 | [C][C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][S][N][=Ring2][Ring1][=N] |
CC(C)OC(=O)CN1CCCC[C@H]1CCCO | 2,025,910,038 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][O] |
C[C@@H](CN(C)C(=O)CCc1cnn(C)c1)Nc1cncc(C#N)n1 | 1,115,753,043 | [C][C@@H1][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
CCNCCCC(=O)NC[C@@]1(O)CCC[C@H]1C | 1,940,797,730 | [C][C][N][C][C][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][C][C@H1][Ring1][=Branch1][C] |
CCCC[C@H](C)C(=O)NC[C@H](C)NC(=O)c1cnnc2ccccc12 | 1,372,840,171 | [C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CC1(C)C[C@@H](CCOc2c(Br)cccc2C=O)C(=O)N1 | 2,153,380,910 | [C][C][Branch1][C][C][C][C@@H1][Branch1][P][C][C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] |
Cc1ccc(F)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](N)Cc2cccnc2)c1 | 1,796,400,027 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=C] |
CN[C@@H]1CCN(Cc2cncs2)C[C@H]1C | 253,058,147 | [C][N][C@@H1][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C@H1][Ring1][N][C] |
CCOc1cc(C(=O)N2CCC3(CC2)NC(c2ccc(C)cc2)=NO3)nn1-c1ccccc1 | 1,848,545,917 | [C][C][O][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][=C][=N][N][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCc1nsc(N2CC3(CCNC3)C2)n1 | 724,087,969 | [C][C][C][C][=N][S][C][Branch1][#C][N][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][Branch2][=N][Ring1][=N] |
CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)CC)cc2)C1 | 497,963,649 | [C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O][C][Ring2][Ring1][=Branch1] |
CC(C)[C@@H](CNC(=O)Cn1ccnc1)NCCc1ccccc1Cl | 1,392,257,196 | [C][C][Branch1][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CN[C@]1(c2nccs2)CCN(C)[C@H](C)C1 | 156,663,744 | [C][N][C@][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][=N] |
C[C@H]1CC[C@@H](C)CN1C(=O)c1ccnc(N)n1 | 723,299,581 | [C][C@H1][C][C][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1] |
C1CNCC[C@@H](CCNCCOCC2CC2)C1 | 1,944,703,929 | [C][C][N][C][C][C@@H1][Branch1][=N][C][C][N][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][P] |
C[C@@H](CC(=O)NCC1CN(Cc2nncs2)C1)NC(N)=O | 1,481,625,720 | [C][C@@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][C][=N][N][=C][S][Ring1][Branch1][C][Ring1][#Branch2][N][C][Branch1][C][N][=O] |
Cc1ccc(=O)n(CCNS(=O)(=O)c2c(C)n[nH]c2C)n1 | 585,161,154 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][N][=Ring2][Ring1][Ring2] |
CCSc1ccc(Cl)cc1CC(=O)N[C@H](C)C(=O)NC1CC1 | 1,859,039,990 | [C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
CCOCc1nnc(CN(Cc2ccccc2)[C@H](C)C(=O)O)s1 | 1,902,394,980 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][S][Ring2][Ring1][Ring1] |
OCC1(NCC2=NO[C@@H]3CCC[C@H]23)CCCC1 | 2,009,417,895 | [O][C][C][Branch1][#C][N][C][C][=N][O][C@@H1][C][C][C][C@H1][Ring1][Branch2][Ring1][Branch1][C][C][C][C][Ring1][#C] |
C#C[C@H](NC(=O)N1CCC(C(=O)NCCC)CC1)[C@H]1CCCO1 | 773,558,775 | [C][#C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][N][C@H1][C][C][C][O][Ring1][Branch1] |
CCCOc1ccc(-c2c(C)nn3c(O)c(C(=O)O)cnc23)cc1 | 2,081,494,582 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][Branch1][C][C][=N][N][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][=Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] |
CCCn1cc(C(=O)NC[C@@H](O)CNCc2ccccc2C#N)nn1 | 1,379,255,857 | [C][C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][=N][Ring2][Ring1][=Branch1] |
Cc1ccc([C@@H]2C[S@@](=O)C[C@H](C)N2)cc1 | 85,312,012 | [C][C][=C][C][=C][Branch1][#C][C@@H1][C][S@@][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][Ring1][Branch2][C][=C][Ring1][=C] |
CC(C)CNC(=N)N[C@H]1C[C@H]2CC[C@@]1(CO)C2 | 1,998,100,863 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=N][N][C@H1][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch1] |
CC(C)c1cc(NC(=O)c2cncn2C)no1 | 1,289,935,927 | [C][C][Branch1][C][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=N][O][Ring1][=C] |
CC(C)=CCN[C@@H](C)[C@@H]1CCN(C(=O)c2ccnn2CC(F)F)C1 | 1,271,491,088 | [C][C][Branch1][C][C][=C][C][N][C@@H1][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][F][C][Ring1][S] |
CNC[C@@H]1CN(c2cc(Br)cc(OC)c2)CC12CC2 | 2,340,546,098 | [C][N][C][C@@H1][C][N][Branch1][S][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][Ring1][=C][C][C][Ring1][Ring1] |
CCC1(C(=O)N[C@H](C)CN(C)C(=O)[C@@H](c2cccnc2)C(C)C)CC1 | 1,412,660,458 | [C][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1] |
CC(=O)N1CC[C@H](C(F)(F)F)[C@H](NCCOc2ccccc2C)C1 | 1,279,173,432 | [C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][=C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
CC[C@@H](CC(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1oncc1C)C2)C(C)C | 1,385,817,453 | [C][C][C@@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][N][=C][C][=Ring1][Branch1][C][C][Ring1][#C][C][Branch1][C][C][C] |
O=C(O)[C@H]1CCNCC[C@H]1NS(=O)(=O)CCOCCF | 2,365,559,068 | [O][=C][Branch1][C][O][C@H1][C][C][N][C][C][C@H1][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][C][F] |
CC[C@](C)(C#N)C(=O)NC1C[C@@H]2CC[C@H](C1)N2CC(=O)N(C)C | 342,995,356 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C] |
NC[C@H]([C@@H]1C[C@H]2CC[C@H]1O2)N1C[C@H]2CCC[C@H]21 | 2,002,740,884 | [N][C][C@H1][Branch1][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
Cc1cc(NC(=S)NC2CCCC2)nn1C | 300,835,354 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][Branch1][=N][N][Ring1][=C][C] |
C[C@@]1(F)CCN(C[C@@H](O)P(C)(C)=O)C1 | 2,209,897,500 | [C][C@@][Branch1][C][F][C][C][N][Branch1][=C][C][C@@H1][Branch1][C][O][P][Branch1][C][C][Branch1][C][C][=O][C][Ring1][=N] |
CCN(Cc1ccccc1)C(=O)OCc1ccccc1Br | 243,783,414 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CC(C)(C)OC(=O)[C@]1(C(=O)N2CC(O)(CC#N)C2)CC1(C)C | 1,351,140,000 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][Ring2][C][C][#N][C][Ring1][Branch2][C][C][Ring1][=N][Branch1][C][C][C] |
NC(=O)C(=O)NN=Cc1c(F)cccc1OC(F)(F)F | 788,949,844 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@]2(Nc2cc(C(N)=O)c(N)cc2Br)C1 | 2,165,151,878 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][=C][Ring1][#Branch2][Br][C][Ring2][Ring1][Ring2] |
C[C@@H]1C[C@@H](CCNC(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)CCO3)CCO1 | 1,681,310,673 | [C][C@@H1][C][C@@H1][Branch2][Ring2][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][#C][C][C][O][Ring2][Ring1][=N] |
OC[C@@H](CC1CCC1)NCc1ccnc(O)c1 | 922,082,881 | [O][C][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1] |
COc1ccc(C(=O)N(C)[C@@H]2CCN(C3CC3)C2)c(OCC2CC2)c1 | 336,928,468 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
c1cncc(CN2CCC23CCNCC3)c1 | 718,579,432 | [C][=C][N][=C][C][Branch1][#C][C][N][C][C][C][Ring1][Ring2][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][S] |
Cc1cc(Br)ccc1NC(=O)CNC(=O)C(=O)Nc1cncnc1N(C)C | 545,486,969 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C] |
Cc1c(Br)cncc1-c1nn(C(C)C)cc1C(F)F | 725,271,181 | [C][C][=C][Branch1][C][Br][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][Branch1][C][F][F] |
CO[C@](C)(CN)C1CN(C(=O)OC(C)(C)C)C1 | 1,535,989,629 | [C][O][C@][Branch1][C][C][Branch1][Ring1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
CCCN(CC(=O)NC)C(=O)c1c[nH]c2ccc(I)cc2c1=O | 532,734,824 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][Ring1][O][=O] |
COc1ccc(Br)nc1NC[C@H]1COC2(CCC2)CO1 | 2,363,283,966 | [C][O][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][N][C][C@H1][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][=Branch2] |
C[C@@H](C(=O)OCC(=O)NCCCN(C)S(C)(=O)=O)c1cccc(Br)c1 | 812,610,961 | [C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCC[C@](O)(c2cccc3sccc23)CC1 | 1,919,524,697 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][C][O][Branch1][=C][C][=C][C][=C][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][P] |
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1[C@H]1N[C@@H](C(F)(F)F)CCO1 | 1,902,223,958 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C@H1][N][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][O][Ring1][#Branch2] |
CC1(C)CC2(CO[C@@]3(CN(Cc4ccccc4)[C@]4(CCOC4)C3)N2)C1 | 2,045,110,526 | [C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring2][C][O][C@@][Branch2][Ring1][#Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][S][N][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] |
CC[C@@H](CNC(=O)Cc1cncs1)N=c1cc[nH]cc1C#N | 1,103,219,564 | [C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][S][Ring1][Branch1][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N] |
CCC(CC)NC(=O)c1nnc(N2CCC[C@H](C(=O)NC)C2)n1CCC1CCOCC1 | 1,613,568,719 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][P][N][C][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2][N][Ring1][#C][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
COCCN1C[C@@H](Cn2c(Cc3ccsc3)nnc2N2CC[C@](F)(C#N)C2)CC1=O | 1,301,861,930 | [C][O][C][C][N][C][C@@H1][Branch2][Ring1][P][C][N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][=N][N][=C][Ring1][O][N][C][C][C@][Branch1][C][F][Branch1][Ring1][C][#N][C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch2][=O] |