smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1c(Br)cccc1C[C@@](C)(O)c1csc(Cl)c1 | 1,919,957,625 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1] |
C[C@@H](N)[C@@H](O)C(=O)CC(C)(C)C(C)(F)F | 1,929,203,101 | [C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
CC(=O)NC(C)(C)C(=O)N1CC[C@H](CNC(=O)c2ccc(F)cn2)[C@@H]1c1cccnc1 | 1,805,981,344 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1 | 604,846,874 | [C][C@@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
Cn1cc(Br)c(CC23COC(CNC(C)(C)C)(C2)C3)n1 | 2,238,368,546 | [C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][#Branch2][C][C][C][O][C][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][O][C][Ring1][N][=N][Ring2][Ring1][Ring1] |
CC[C@H](C)NC(=O)Nc1cnc(C(N)=O)s1 | 1,477,081,757 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2] |
C[C@@H]1NCC[C@@H]1N1CCC(CN(C)C)CC1 | 393,818,935 | [C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][N][C][C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch2] |
C[C@H](NCCc1ccccc1)[C@H]1CN(C(=O)C2(C)CC=CC2)CCO1 | 1,506,844,613 | [C][C@H1][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][C][O][Ring1][=C] |
CC1(C)CO[C@@](C)(CN)N1[O] | 503,950,071 | [C][C][Branch1][C][C][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][N][N][Ring1][=Branch2][OH0] |
COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CCCC[C@H]3CCN2C(=O)OC(C)(C)C)nc2n1CCC2 | 1,587,305,937 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][N][Ring2][Ring1][=Branch2][C][C][C][Ring1][Branch1] |
CCCC(=O)NC1CCC(NCc2cn(-c3ccccc3)nn2)CC1 | 1,418,182,483 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][C][Ring2][Ring1][Ring1] |
CCOc1ncc([C@H](O)[C@@H](N)C(C)(C)F)s1 | 2,212,532,392 | [C][C][O][C][=N][C][=C][Branch1][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][F][S][Ring1][=N] |
CN1C[C@H]2[C@@H](NC(=O)c3ccccc3)CC[C@H]2C1 | 1,350,088,140 | [C][N][C][C@H1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=C][C][Ring1][P] |
C[C@@H](CNC(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1)COCc1ccccc1 | 718,480,009 | [C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O[C@H](c1cn(C(F)F)cn1)[C@@H]1[C@H]2CCNC[C@@H]21 | 2,248,772,300 | [O][C@H1][Branch1][#C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=N][Ring1][Branch2][C@@H1][C@H1][C][C][N][C][C@@H1][Ring1][=Branch1][Ring1][#Branch1] |
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1[C@@H](CN)N1CC2CC(C2)C1 | 2,302,810,549 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][N][N][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][Ring1][#Branch1] |
CC(C)CCCCC(=O)N[C@H]1[C@H]2C[C@H]1N(C(=O)c1ccccc1O)C2 | 1,584,492,836 | [C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C] |
CC(C)C[C@@H](C)C(=O)N1C[C@H]2[C@H](NC(=O)Cn3ncnn3)[C@H]2C1 | 1,494,443,800 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C@H1][Ring1][N][C][Ring1][#C] |
C#CCO[C@H](C)C(=O)N[C@@H](C)CCNC(=O)Cc1ncccc1OC | 1,077,975,200 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C] |
CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2ccc(Cn3cncn3)cc2)CC[C@H]1C1CC1 | 1,628,873,014 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] |
N#Cc1c[nH]ccc1=N[C@H]1C[C@@H](CNC(=O)[C@H]2CCC2(F)F)C1 | 1,046,497,255 | [N][#C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C@H1][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][Ring1][=C] |
CC/C=C\CCN(C)CCN(C)C(=O)c1cccc(NC(=O)NC)c1 | 1,272,152,032 | [C][C][/C][=C][\C][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][N][C][=C][Ring1][O] |
Cc1cccnc1CCN1CCOC(C)(C)[C@H]1CBr | 2,267,678,885 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][C][Br] |
COC(=O)[C@@H](N)CS(=O)(=O)NC1([C@H]2CCCO2)CCC1 | 2,286,048,832 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=Branch2] |
CO[C@H]1CC[C@]1(C(=O)O)N1CCC(F)(F)CC1 | 2,304,811,164 | [C][O][C@H1][C][C][C@][Ring1][Ring2][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] |
CCc1nc(C)cn1C[C@@H](C)C(=N)NO | 715,082,624 | [C][C][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=N][N][O] |
C#Cc1ccc(C(=O)N2CC[C@H](NCc3ccon3)C[C@@H]2C)cn1 | 1,044,823,279 | [C][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][C][C@@H1][Ring1][=N][C][C][=N][Ring2][Ring1][=Branch1] |
COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCc2sccc2C1 | 812,118,868 | [C][O][C][C][N][C][Branch2][Ring1][Ring1][C@@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][#Branch2] |
CC[C@@H](F)CNC1CCC(NC(=O)c2c[nH]c3nccc-3c2)CC1 | 1,376,665,091 | [C][C][C@@H1][Branch1][C][F][C][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] |
CNC(=O)Nc1cccc(NC(=O)c2ccc(OC)nc2Cl)c1 | 1,290,549,469 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][Cl][=C][Ring2][Ring1][C] |
N[C@@H]1CCN(c2nccn3nccc23)C12CCC2 | 1,914,395,446 | [N][C@@H1][C][C][N][Branch1][=C][C][=N][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][=C][C][C][C][Ring1][Ring2] |
CO[C@@H](Cn1c(CN2CCCC2=O)nnc1N1CC[C@H](N2CCCC2=O)C1)C(C)(C)C | 1,769,680,658 | [C][O][C@@H1][Branch2][Ring2][Branch1][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(O)c1coc(CNC[C@H]2CCCCN(Cc3ccccc3)C2)n1 | 386,927,727 | [O][=C][Branch1][C][O][C][=C][O][C][Branch2][Ring1][Branch2][C][N][C][C@H1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] |
C#CCN1C[C@H]2CC[C@H]1CN2C(=O)[C@@H]1CCc2ccccc2O1 | 971,931,134 | [C][#C][C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
C[C@H](OC(=O)c1ccc(OC2CCC2)cc1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl | 745,672,887 | [C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] |
CCN(C(C)C)[C@]1(C(=O)O)CCN[C@H]1C1CC1 | 2,305,022,511 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][C@H1][Ring1][Branch2][C][C][C][Ring1][Ring1] |
C[C@H](NC(=O)[C@]12C[C@H](CN1)C2)C(C)(C)C(F)F | 2,017,794,760 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@][C][C@H1][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F] |
CO[C@H](C)CCC(=O)c1cc(N(C)C)ncn1 | 1,996,397,884 | [C][O][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=N][Ring1][=Branch2] |
COCC1(CCn2c(-c3cnccn3)nnc2N(C)Cc2ccc(OC)c(O)c2)CCC1 | 1,504,620,199 | [C][O][C][C][Branch2][Ring2][Branch2][C][C][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][=N] |
COc1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)c2n[nH]cc2[N+](=O)[O-])CCO3)c1C | 1,837,800,180 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C][C][O][Ring1][P][=C][Ring2][Ring1][=C][C] |
FC1(F)CNCC[C@H]1OC[C@H]1CCCCO1 | 1,901,112,405 | [F][C][Branch1][C][F][C][N][C][C][C@H1][Ring1][#Branch1][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CSC[C@H](C)N(C)CCC[C@H]1CCN1 | 1,956,395,182 | [C][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][C@H1][C][C][N][Ring1][Ring2] |
O=C(Cc1cccc2ncccc12)N1CCN[C@@H](c2ccc(O)cc2)C1 | 1,169,239,703 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][=N] |
c1cc(NCC2C[C@@H]3CC[C@H](C2)N3)cnn1 | 1,992,775,471 | [C][=C][C][Branch1][P][N][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][=C][N][=N][Ring1][S] |
CCCN[C@@H](c1cnn(C)n1)[C@H]1CC1(F)F | 1,937,020,734 | [C][C][C][N][C@@H1][Branch1][O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
C[C@@H]1[C@H](O)C[C@H]2CC[C@H]1N2c1ccc(CN)nc1 | 686,173,521 | [C][C@@H1][C@H1][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][N][N][=C][Ring1][Branch2] |
Cc1cc(=O)oc(C)c1C(=O)N1CCC2(CC1)CN(CC#N)C2 | 1,035,747,992 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][#N][C][Ring1][=Branch2] |
CC[C@H](C)n1nc(C)c(-c2cc(C(=O)N3CCS(=O)(=O)[C@H]4COCC[C@H]43)n[nH]2)c1C | 1,637,636,466 | [C][C][C@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][Ring1][N][=N][NH1][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2][C] |
CO[C@@H]1CCN([C@@](C)(CN)C(C)(C)C)[C@H]1C | 1,896,021,266 | [C][O][C@@H1][C][C][N][Branch1][P][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=N][C] |
O=C(NN=Cc1cccc(C(F)(F)F)c1)c1ccc(O)c(O)c1 | 794,558,647 | [O][=C][Branch2][Ring1][=Branch1][N][N][=C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] |
CCc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1Cc1ccc(C)nc1 | 1,546,508,691 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] |
CCOC(=O)[C@](C)(Cc1cccc(C)c1Br)C(=O)O | 2,087,877,294 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Br][C][=Branch1][C][=O][O] |
CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)n1cnc(C#N)n1 | 1,349,531,887 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1] |
Cc1ccc(OCCC(=O)NNC(=O)CCCN)c(C)c1 | 1,579,727,712 | [C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] |
CC[C@H](C)CCC(=O)N[C@@H]1CC12CCN(C(=O)c1ccon1)CC2 | 1,414,810,258 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][Ring1][Ring1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][=N] |
CC1CC([C@]2(C(=O)O)CNC[C@@H](C)C2)C1 | 1,933,113,021 | [C][C][C][C][Branch2][Ring1][Ring1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2][C][Ring1][=C] |
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccc(Cl)cc3)CCO2)C1)n1cccc1 | 1,830,472,817 | [C][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][Ring1][P][C][Ring2][Ring1][#Branch1][N][C][=C][C][=C][Ring1][Branch1] |
O=C(NCC1(CF)CCOCC1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 | 1,470,205,716 | [O][=C][Branch1][#C][N][C][C][Branch1][Ring1][C][F][C][C][O][C][C][Ring1][Branch2][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] |
CC(=O)Nc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nc1 | 782,425,144 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@H1][Ring1][N][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring2][Ring1][=N] |
O=C(CCC1CCCCC1)NCCNC(=O)[C@H]1CCC[C@H]2CCCN21 | 1,703,204,258 | [O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][Ring1][=Branch2] |
C[C@@H]1C[C@@H](O)CN(CCC[C@H]2C[C@H]2C(=O)O)C1 | 2,300,362,723 | [C][C@@H1][C][C@@H1][Branch1][C][O][C][N][Branch1][=C][C][C][C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][Ring1][S] |
COC[C@@H]1CCN([C@@H](CN)c2cc(F)ccc2Br)C1 | 234,842,543 | [C][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C@@H1][Branch1][Ring1][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][Ring1][S] |
O=C(NC1(CCO)CN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C1)c1cnn[nH]1 | 1,426,889,063 | [O][=C][Branch2][Ring1][=N][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][#C][C][=C][N][=N][NH1][Ring1][Branch1] |
CCC[C@H](CN)CN1CC[C@@H]([C@H]2CCOC2)C1 | 1,947,547,011 | [C][C][C][C@H1][Branch1][Ring1][C][N][C][N][C][C][C@@H1][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] |
C=CCCCCCN(C)C(=O)C(=O)N1CCC(CC(N)=O)CC1 | 297,611,290 | [C][=C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] |
O=C(N[C@@H]1CNC[C@H](F)C1)c1cc(Cl)ccc1Br | 2,219,134,256 | [O][=C][Branch1][=N][N][C@@H1][C][N][C][C@H1][Branch1][C][F][C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br] |
COc1ccc2c(c1)[C@H](C(=O)N[C@H]1COc3ccc(F)cc3C1)CC2 | 290,717,130 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring2] |
Cc1noc(C)c1CCC(=O)N1CC[C@@H]2CCN(CC#N)[C@H]2C1 | 1,042,350,131 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][Branch1][Ring2][C][C][#N][C@H1][Ring1][Branch2][C][Ring1][N] |
C[C@@H](NS(=O)(=O)Cc1ccc(Br)cc1)c1cnco1 | 2,226,109,014 | [C][C@@H1][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][N][=C][O][Ring1][Branch1] |
CO[C@@H]1C[C@](OC2CC=CC2)(C(=O)O)C1(C)C | 1,950,409,744 | [C][O][C@@H1][C][C@][Branch1][=Branch2][O][C][C][C][=C][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=N][Branch1][C][C][C] |
CC(C)N(C)CC(=O)N1CC[C@@H](NC(=O)c2cncnc2O)C1 | 1,385,686,603 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][O][C][Ring1][#C] |
C[C@@H](O)c1ccc(N2CC[C@@H]3CN(Cc4ccccc4)C[C@H]3C2)c(F)c1 | 2,112,431,834 | [C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][Ring1][S][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] |
COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)N[C@@H]2c3ccccc3C[C@H]2O)c1 | 770,551,030 | [C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O][=C][Ring2][Ring1][Branch2] |
Cc1cccc(-c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2Cc2ncccc2C)n1 | 1,492,516,603 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][N][Ring1][S][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=C] |
CCCCNC(=O)C1(NC(=O)CNS(=O)(=O)c2ccc(C(=O)O)cc2)CCCCC1 | 531,748,633 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][#Branch1] |
CCn1nc(C)cc1C(=O)NC[C@@H](C)N(C)C/C(Cl)=C\Cl | 1,425,021,205 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][/C][Branch1][C][Cl][=C][\Cl] |
C=C/C(C)=C\CC(=O)N1C[C@@H](NC[C@@H](C)CC)[C@H](c2cnn(C)c2)C1 | 1,656,408,361 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][N][C][C@@H1][Branch1][C][C][C][C][C@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][P] |
Cc1c[nH]c(C(=O)[C@@](C)(O)[C@@H]2CCCCO2)n1 | 1,944,877,427 | [C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][Ring1][S] |
CS(=O)(=O)CCCC(=O)N[C@@H]1CCN(c2ncccc2C#N)C1 | 1,096,397,917 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=N] |
C[C@@H]1[C@H](O)CCN(CC(C)(C)[C@H](C)O)[C@@H]1C | 1,903,250,382 | [C][C@@H1][C@H1][Branch1][C][O][C][C][N][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Ring1][=C][C] |
CN(CCNC(=O)[C@@H]1OCCO[C@@H]1c1ccccc1)CCC(C)(C)C | 1,480,876,106 | [C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
COc1c(NC(=O)c2ccc(-c3ccc(F)cc3)s2)cc(Cl)cc1C(=O)N(C)C | 552,808,173 | [C][O][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] |
CS(=O)(=O)[C@@H]1CCC[C@H]1N[C@@H]1CCSc2ccc(F)cc21 | 86,672,855 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C@@H1][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] |
CCC(C)(C)NC(=O)CN(C)[C@H]1CCC[C@H]1N | 708,095,751 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N] |
O=C(Cn1cccn1)N(CCO)CCNCc1ccns1 | 1,733,609,869 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][Branch1][Ring2][C][C][O][C][C][N][C][C][=C][C][=N][S][Ring1][Branch1] |
CC(C)(CO)[C@H](CNC(=O)Nc1ccc(F)c(N2CCCS2(=O)=O)c1)c1ccccc1 | 437,783,613 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cccc([C@H]2C[C@H](N(C)C/C=C\c3ccc(F)cc3F)C2)c1 | 1,474,575,692 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C][/C][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][P][=C][Ring2][Ring1][#Branch1] |
C=CC(C)(C)C(=O)N1CC[C@H](NC(=O)c2cn(CCC)nn2)C1 | 938,601,510 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring2][C][C][C][N][=N][Ring1][Branch2][C][Ring1][S] |
CC/C=C(\C)C(=O)N1CCC([C@@H]2OCC[C@H]2NC(=O)[C@H]2C[C@@H]2C)CC1 | 1,285,031,529 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C@@H1][O][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring2][Ring1][C] |
CCNCCCN1CCOc2ccccc2C1=O | 228,204,178 | [C][C][N][C][C][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] |
CCn1ccnc1C(=O)N1CCC[C@@H]1CCCNC(=O)CC(C)(C)C | 1,704,159,763 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1C[C@@H](C(C)(C)C)CCN1C(=O)N[C@H]1CCc2nnn(C)c2C1 | 927,855,795 | [C][C@@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2] |
C[C@H]1[C@@H](C)[C@@H]1CNCc1cccn1CCO | 1,995,565,521 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][O] |
CC(C)(C)[C@H](O)CNC[C@@H]1CC2(CCC2)CO1 | 905,474,262 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][N][C][C@@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][Branch2] |
C#CCN1CCC([C@@H]2CCCN(C(=O)[C@]3(F)CCOC3)C2)CC1 | 1,047,248,279 | [C][#C][C][N][C][C][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2] |
CO[C@H](CCNC(=O)OC(C)(C)C)C(=O)c1cnn(C2CCC2)c1 | 2,253,391,945 | [C][O][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=Ring1][=Branch2] |
C[C@H]1C[C@](O)([C@@H](N)C(C)(C)C)C[C@@H](C)N1C | 1,979,528,737 | [C][C@H1][C][C@][Branch1][C][O][Branch1][=N][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][N][Ring1][=C][C] |
N#Cc1cccnc1N1CCN(C(=O)C[C@@H]2CCOC2)CC1 | 329,791,750 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][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]1Cc2cc(C(=O)Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ccc2N1S(C)(=O)=O | 444,538,728 | [C][C@@H1][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC(C)[C@@H](NC(=O)[C@H]1NC[C@H]1C)C(F)(F)F | 1,982,006,163 | [C][C][Branch1][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C@H1][N][C][C@H1][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][F] |