smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COCC[C@]1([C@H](O)[C@@H]2CC2(C)C)CCNC1 | 1,993,769,565 | [C][O][C][C][C@][Branch1][=C][C@H1][Branch1][C][O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][N][C][Ring1][N] |
Cc1ccccc1CCN(C)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 | 1,628,488,353 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] |
CCCn1c(=O)nc(O)c2c(C(=O)NCCS(=O)(=O)NC(C)C)cc(C(C)C)nc21 | 521,186,275 | [C][C][C][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][O] |
CC(C)(C)[C@H]1CCN1C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 | 1,363,976,139 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N] |
C[C@H](C[C@H]1CCOC1)N(C)C1CC(C(=O)O)C1 | 693,003,772 | [C][C@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][N][Branch1][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1] |
Cn1nc(C(=O)N[C@H]2CCCCN(CC#N)C2)cc1C1CC1 | 1,034,238,863 | [C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][Branch1][Ring2][C][C][#N][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] |
C[C@@H](C[C@@H](C)CNC(=O)OC(C)(C)C)Oc1ccn2ncc(N)c2n1 | 2,263,864,507 | [C][C@@H1][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=C][N][N][=C][C][Branch1][C][N][=C][Ring1][=Branch1][N][=Ring1][#Branch2] |
CC[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)CCS1 | 1,614,243,998 | [C][C][C@@H1][C][N][Branch2][Ring2][Ring1][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][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][C][S][Ring2][Ring1][#Branch2] |
Cc1sncc1[C@H](N)Cn1ccnc1 | 1,930,785,814 | [C][C][S][N][=C][C][=Ring1][Branch1][C@H1][Branch1][C][N][C][N][C][=C][N][=C][Ring1][Branch1] |
CCCCC[C@H](O)[C@H](N)C1=CCCCO1 | 1,929,434,621 | [C][C][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][C][C][O][Ring1][=Branch1] |
COCCC(=O)NC[C@@H]1CCCN(Cc2cccc(C(C)C)n2)C1 | 1,418,113,070 | [C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][Ring1][S] |
Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H]2CF)c(O)n1 | 2,205,611,848 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][C][F][C][Branch1][C][O][=N][Ring2][Ring1][Ring1] |
CCOC(=O)Nc1ccc(N[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)cc1 | 917,933,256 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][N][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] |
CC/C=C\Cn1c(Cn2nc(C)cc2C)nnc1N1CCN([C@H](C)C(F)(F)F)CC1 | 1,514,214,162 | [C][C][/C][=C][\C][N][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][N][Branch1][=N][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N] |
O=S(=O)(NCc1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 | 14,465,127 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C][=C][C][C@H1][Ring1][Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P] |
C=C(Cl)CN(C)[C@@H]1CCN(C(=O)CN(C)CC(=O)NC(C)C)C1 | 1,191,143,850 | [C][=C][Branch1][C][Cl][C][N][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][P] |
COc1ccc([C@H](CNC(=O)c2cccc([C@H]3CCCN(C)C3)c2)N2CCOCC2)cc1 | 1,648,377,802 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
NCC1(NC[C@@H]2C[C@@H]3CC[C@H](C2)O3)CCC1 | 2,212,662,741 | [N][C][C][Branch1][P][N][C][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][C][C][C][Ring1][=C] |
CN1[C@H]2CC[C@H]1CN(c1cccc(Br)c1C(=O)O)CC2 | 253,197,836 | [C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch1][P][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C] |
CC(=O)Nc1ccc(C(=O)N2CC[C@@H](CNC(=O)C3CN(C)C3)[C@H]2c2cccnc2)o1 | 1,813,607,670 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring2][Ring1][O] |
CC(C)c1noc2ncc(C(=O)OCC(=O)C(C)(C)N3C(=O)c4ccccc4C3=O)cc12 | 811,046,828 | [C][C][Branch1][C][C][C][=N][O][C][=N][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=N][Ring2][Ring1][#Branch2] |
NN[C@H](C[C@@H]1COC2(CCC2)C1)[C@H]1C[C@H]1F | 2,243,876,082 | [N][N][C@H1][Branch1][S][C][C@@H1][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][C@H1][C][C@H1][Ring1][Ring1][F] |
O[C@H](CN1CCc2ccccc2C1)CN1C[C@@H](C2CC2)[C@H]1C1CC1 | 453,042,406 | [O][C@H1][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CCOC1CC(CC(=O)N2CCC(C#N)(C(=O)OC)CC2)C1 | 1,361,439,379 | [C][C][O][C][C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][#N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][N][C][Ring2][Ring1][Ring1] |
O=S(=O)(Cl)C[C@@H](C1CC1)[C@@H]1CCCN1Cc1ccccc1 | 1,952,133,555 | [O][=S][=Branch1][C][=O][Branch1][C][Cl][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](CCCNC(=O)c1ccc(F)cn1)NC(=O)C1[C@@H]2CCCC[C@@H]12 | 1,280,808,239 | [C][C@H1][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1] |
Cc1coc(CN2C[C@@H](CO)OC[C@H]2C)c1 | 894,096,588 | [C][C][=C][O][C][Branch1][#C][C][N][C][C@@H1][Branch1][Ring1][C][O][O][C][C@H1][Ring1][Branch2][C][=C][Ring1][#C] |
C=CCCOCC(=O)N1CCC(NCCCOC(C)C)CC1 | 1,204,022,517 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][N][C][C][C][O][C][Branch1][C][C][C][C][C][Ring1][=C] |
Cc1ccc(NC(=O)C(=O)N[C@H](C)CC#N)cc1N1CCCC1 | 873,822,171 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][#N][C][=C][Ring1][P][N][C][C][C][C][Ring1][Branch1] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1csc(-c3cccnc3)n1)C2)C1CCOCC1 | 1,795,326,307 | [O][=C][Branch2][Ring2][Branch2][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
COc1cc([C@@H](C#N)CN)c(Br)cc1OCC1CC1 | 260,322,470 | [C][O][C][=C][C][Branch1][Branch2][C@@H1][Branch1][Ring1][C][#N][C][N][=C][Branch1][C][Br][C][=C][Ring1][N][O][C][C][C][C][Ring1][Ring1] |
C[C@H]1CC[C@H](NC(=O)c2c[nH]c(=O)cn2)CN1C(=O)C#CC1CC1 | 1,018,366,343 | [C][C@H1][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][C][N][Ring1][S][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1] |
CNS(=O)(=O)c1cccc(NC(=O)C(=O)N2CCO[C@@H](CCc3ccccc3)C2)c1C | 544,550,941 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][=Branch2][C] |
CCc1nc(C)cc([C@@]2(CN)CCCC[C@H]2O)n1 | 310,847,982 | [C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][=C][C@@][Branch1][Ring1][C][N][C][C][C][C][C@H1][Ring1][Branch2][O][=N][Ring1][S] |
CCC[C@@H]1C[C@@H]1CN1CCC(O)(CNC(=O)OC(C)(C)C)CC1 | 1,993,942,519 | [C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][C][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S] |
CN1C[C@]2(C)CN(Cc3cn(-c4ccc(Cl)cc4)nn3)C[C@@]2(C)C1 | 1,434,479,652 | [C][N][C][C@][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][N][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1] |
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1cccc(-c2nnc(CCOC)o2)c1 | 488,973,837 | [C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=N][N][=C][Branch1][Branch1][C][C][O][C][O][Ring1][=Branch2][=C][Ring1][#C] |
CCOC[C@H]1CCN(c2nnc(Cc3ccccn3)n2CC[C@@](C)(O)c2ccccc2)C1 | 1,766,492,964 | [C][C][O][C][C@H1][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][N][C][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N] |
O=C(O)C(F)(F)SC[C@@H]1CCCO1 | 236,427,139 | [O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][S][C][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@H]1CN(c2nnc(CNC(=O)c3cccs3)n2C[C@H](C)c2nccs2)CCS1 | 1,726,721,649 | [C][C@H1][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][=C][C][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][S][Ring2][Ring1][N] |
COc1cc(OC)cc(N2CC[C@H](NC(=O)C(=O)N[C@H](C)c3cnn(C(C)C)c3)C2=O)c1 | 566,527,253 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch2][N][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=C] |
C[C@@H](C(=O)NC[C@@H]1CCCN1C(=O)C1(C2CC2)CCC1)n1cccc1 | 1,373,996,380 | [C][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Ring1][Branch1] |
CN(CCN=[N+]=[N-])C(=O)[C@@H]1CC2(CCCC2)CCN1C(=O)OC(C)(C)C | 2,228,708,348 | [C][N][Branch1][=Branch1][C][C][N][=N+1][=N-1][C][=Branch1][C][=O][C@@H1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@@](C)(N)CN[C@H]1CCCC2(CC2)C1 | 695,605,175 | [C][O][C][C@@][Branch1][C][C][Branch1][C][N][C][N][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
O=C(NC[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)[C@@H]1c1cccnc1)c1c[nH]c(=O)cn1 | 1,811,454,624 | [O][=C][Branch2][Ring2][=Branch2][N][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][C@@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1] |
Cn1cnc(C(=O)NCC2(NC[C@@H]3CCOC3)CC2)cc1=O | 1,439,618,810 | [C][N][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][#Branch2][=C][C][Ring2][Ring1][Ring2][=O] |
CN(C[C@@]12CCC[C@@H]1C2)C(=O)CC(N)=S | 710,548,579 | [C][N][Branch1][N][C][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][N][=S] |
CCN(C)CC(=O)N(CC)c1ccccc1 | 71,962,251 | [C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCn1ncc(OC)c1[C@H](O)[C@H]1C[C@@H]1F | 1,982,721,930 | [C][C][C][N][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][C][C@@H1][Ring1][Ring1][F] |
COc1ccc(Cl)c(NC(=S)N(Cc2csc(Br)c2)C2CC2)c1 | 752,777,380 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=S][N][Branch1][N][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] |
Cc1cncc(CN2CC(N(C)C(=O)[C@H](C)Oc3ccccc3)C2)c1 | 1,499,780,293 | [C][C][=C][N][=C][C][Branch2][Ring1][S][C][N][C][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch2] |
CCC[C@H]1C(=O)NCCN1C(=O)/C=C\c1csc(C(F)(F)F)c1 | 860,503,659 | [C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][\C][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=Branch2] |
OCc1cncn1CC[C@H]1C[C@@H]1C(F)(F)F | 1,986,777,760 | [O][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
CC(=O)NCC(=O)N1CC(N(C)C(=O)c2c(C)nn(C)c2C)C1 | 1,536,457,842 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring1][S] |
CO[C@@H]1C[C@](N)(c2cnccn2)C1(C)C | 1,934,936,189 | [C][O][C@@H1][C][C@][Branch1][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][O][Branch1][C][C][C] |
Cc1cc(C=C2C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1Cc1ccccc1 | 2,297,470,684 | [C][C][=C][C][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=N][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][N][=N][C][Ring1][P][=O][=C][Branch1][C][C][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](F)CNC[C@H]1CCCN(C(=O)c2ncoc2C(C)C)C1 | 1,419,562,975 | [C][C][C@H1][Branch1][C][F][C][N][C][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][S] |
CSC1CC(Oc2nccnc2F)C1 | 1,893,797,199 | [C][S][C][C][C][Branch1][O][O][C][=N][C][=C][N][=C][Ring1][=Branch1][F][C][Ring1][N] |
C[C@H]1CCOCC[C@@H]1N(C)Cc1ccc(=N)[nH]c1 | 2,046,736,266 | [C][C@H1][C][C][O][C][C][C@@H1][Ring1][#Branch1][N][Branch1][C][C][C][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1] |
COCC(COC)C[C@]1(N)CC[C@@H]2C[C@@H]2C1 | 1,897,382,787 | [C][O][C][C][Branch1][Ring2][C][O][C][C][C@][Branch1][C][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][Branch2] |
Cc1cnnc([C@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)c1C | 1,900,180,867 | [C][C][=C][N][=N][C][Branch1][#C][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][O][=C][Ring1][=C][C] |
CN[C@@H](c1ccsc1)[C@@H](O)C1(N(C)C(=O)OC(C)(C)C)CC1 | 1,959,924,476 | [C][N][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C@@H1][Branch1][C][O][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] |
CCCOCC(=O)NC[C@H](C1CC1)N(C)C(=O)C(C)=C1CCCC1 | 1,280,952,260 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][C][Ring1][Branch1] |
CCN(C)c1ccc([C@H](C)Nc2cccc(C(=O)NCCOC)c2)cc1 | 797,035,257 | [C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] |
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1cccc(-n2ccnn2)c1 | 756,279,289 | [C][C@@H1][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O] |
CC[C@@H](NC(=O)CNC(=O)CCC1CCCC1)c1c(C)nn(C)c1C | 362,118,600 | [C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
CC(C)(O)CCN(C[C@H]1CCCN1)C1CC1 | 232,554,266 | [C][C][Branch1][C][C][Branch1][C][O][C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
COCCCCn1c(-c2nnc(O)c3ccccc23)nnc1N1C[C@@H](C)S[C@H](C)C1 | 1,619,819,644 | [C][O][C][C][C][C][N][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][N][=C][Ring1][S][N][C][C@@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2] |
Cc1cccc([C@@H](C)NC/C=C\CNC(=O)CCn2cc(C)cn2)c1 | 1,497,765,054 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] |
C#CCOCCC(=O)N[C@@H]1CCN(CCCc2ccsc2)C1 | 1,494,754,644 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][O][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N] |
CC[C@H]1NC[C@]1(Cc1cccc(Br)c1)OCCC(=O)O | 2,290,553,547 | [C][C][C@H1][N][C][C@][Ring1][Ring2][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][O] |
CN(CCNC(=O)c1cccnn1)C(=O)CCCCC(N)=O | 1,496,453,041 | [C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][=O] |
COc1ccc(O)c(C(=O)N(CCBr)CC(F)F)c1 | 231,557,387 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Br][C][C][Branch1][C][F][F][=C][Ring1][P] |
CC(C)=CC(=O)NCc1ccc(CNC(=O)c2[nH]ccc2C)cc1F | 1,288,445,202 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][S][F] |
CCC[C@@H](C)CNC(=O)OC1CCNCC1 | 1,987,064,928 | [C][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][N][C][C][Ring1][=Branch1] |
O[C@@H](c1ccn(CC(F)(F)F)n1)c1occc1Br | 2,264,056,593 | [O][C@@H1][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][#Branch2][C][O][C][=C][C][=Ring1][Branch1][Br] |
CC1(C)CC[C@@]1(N)c1ncnc2ncccc12 | 2,012,140,310 | [C][C][Branch1][C][C][C][C][C@@][Ring1][Branch1][Branch1][C][N][C][=N][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
Cc1ccc(CC(=O)NC[C@H](NCCc2ccns2)C2CC2)cc1 | 1,480,034,682 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][O][N][C][C][C][=C][C][=N][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1] |
CN(CCCNS(=O)(=O)c1ccc(O)nc1)S(C)(=O)=O | 692,501,021 | [C][N][Branch2][Ring1][#Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CNCc1cc(N2CC[C@@H](O)C[C@H]2C)ncc1C | 2,327,257,903 | [C][N][C][C][=C][C][Branch1][=N][N][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][=N][C][=C][Ring1][=C][C] |
CCN=c1[nH]nc(C[C@H]2CC[C@H](C)O2)n1CC | 1,998,144,326 | [C][C][N][=C][NH1][N][=C][Branch1][N][C][C@H1][C][C][C@H1][Branch1][C][C][O][Ring1][=Branch1][N][Ring1][N][C][C] |
CO[C@]1([C@H](O)C2COC2)CCC[C@H](C)C1 | 1,975,014,796 | [C][O][C@][Branch1][O][C@H1][Branch1][C][O][C][C][O][C][Ring1][Ring2][C][C][C][C@H1][Branch1][C][C][C][Ring1][=N] |
CC(C)(C)O[C@@H]1C[C@@H](NC(=O)COc2ccc(CO)cc2)C12CCC2 | 619,109,555 | [C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][Ring1][P][C][C][C][Ring1][Ring2] |
C#CCCN1CCOC2(CCN(C(=O)[C@@H]3CCN(C)C3=O)CC2)C1 | 949,441,413 | [C][#C][C][C][N][C][C][O][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
CC[C@]1(NC(=O)C2CCN(S(C)(=O)=O)CC2)CCNC1 | 2,157,561,796 | [C][C][C@][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][N][C][Ring2][Ring1][C] |
COCCCOC(=O)c1cccc(CCN)c1 | 111,403,174 | [C][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][N][=C][Ring1][=Branch2] |
C[C@@H]1C[C@@H](C(=O)NCCC2CC=CC2)N1 | 1,912,838,190 | [C][C@@H1][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][Ring1][Branch1][N][Ring1][=C] |
Cc1nc(C[C@H](O)c2cnc(C)s2)n(C)n1 | 689,835,163 | [C][C][N][=C][Branch1][S][C][C@H1][Branch1][C][O][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][#C] |
CCN(C(=O)c1nc(S(C)(=O)=O)ccc1Cl)C1CCCC1 | 1,361,383,557 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl][C][C][C][C][C][Ring1][Branch1] |
CO[C@H]1C=C[C@@](O)(C(=O)c2cccc(O)c2)C1 | 2,007,137,350 | [C][O][C@H1][C][=C][C@@][Branch1][C][O][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][#C] |
CN(CCN(C)C(=O)Cn1cccn1)CCS(C)(=O)=O | 1,422,139,775 | [C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
C[C@@H](N[C@H]1CNC12CCCCC2)c1cnn[nH]1 | 2,017,313,746 | [C][C@@H1][Branch1][#C][N][C@H1][C][N][C][Ring1][Ring2][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=N][NH1][Ring1][Branch1] |
CCN(C)[C@](C)(C(=O)O)c1ccc(C)nc1 | 2,244,201,369 | [C][C][N][Branch1][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] |
CCN1CC[C@@H]([C@@H](O)c2cc(NC(=O)OC(C)(C)C)ccc2Br)S1(=O)=O | 2,089,529,049 | [C][C][N][C][C][C@@H1][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][Br][S][Ring2][Ring1][=Branch1][=Branch1][C][=O][=O] |
O=C(O)C[C@@H]1CCN1Cc1cccc2c1NCC2 | 2,076,955,514 | [O][=C][Branch1][C][O][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][Branch1] |
Cc1ccnc(C(=O)NCCNC(=O)COC[C@@H]2CCOC2)n1 | 1,757,973,580 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][C@@H1][C][C][O][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] |
C[C@H](O)CN1CCC[C@@H]1[C@@H]1CCCCO1 | 1,928,020,665 | [C][C@H1][Branch1][C][O][C][N][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CC(C)c1cccc(O[C@@H](C)C(=O)N[C@@H]2CC[C@H]([S@@](C)=O)C2)c1 | 1,364,126,365 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] |
C[C@]1([C@@H](O)c2nccn3ccnc23)CCCCO1 | 2,217,810,205 | [C][C@][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][C][C][O][Ring1][P] |
Cc1ccc(N2CCN(C)[C@H]3CC[C@H]32)cc1N | 1,906,867,336 | [C][C][=C][C][=C][Branch1][S][N][C][C][N][Branch1][C][C][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][=Branch2][C][=C][Ring1][#C][N] |