smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCOC(=O)[C@]1([C@H](O)[C@@H]2C[C@@H]2CC)CCCN1C(=O)OC(C)(C)C | 2,022,261,356 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][N][C@H1][Branch1][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][N][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](Oc1ccccn1)C(=O)N[C@H]1CCc2nc(NC(=O)Cc3ccn(C)n3)sc2C1 | 1,815,553,552 | [C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][S][C][=Ring1][#C][C][Ring2][Ring1][Ring1] |
CCCC[C@H](CC)C(=O)N1CCC[C@H](NC(=O)c2cc(C)on2)C1 | 1,396,859,574 | [C][C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][#C] |
CC[C@@H](CN)CC(=O)c1nccn2nccc12 | 2,002,901,318 | [C][C][C@@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][C][=N][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1] |
C[C@H]1[C@@H](C)[C@@H]1CN(C)[C@H](C)[C@H]1[C@H]2CN[C@H]1C2 | 1,977,239,042 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@H1][C@H1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch1] |
CCn1cc([C@@H](C)NC(=O)CCC(=O)c2ccc(I)cc2)cn1 | 1,297,832,913 | [C][C][N][C][=C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] |
C=C[C@@](C)(O)CC(=O)NCC1(NC(=O)c2cccnc2)CCOCC1 | 1,069,951,036 | [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][#C] |
CC(C)(C)c1coc(CNC[C@@H](O)C2CC2)n1 | 724,388,239 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][O][C][Branch1][=N][C][N][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][=N][Ring1][=N] |
Cc1cnc([C@@H](O)[C@@H](N)CC(F)F)s1 | 1,955,418,173 | [C][C][=C][N][=C][Branch1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][F][F][S][Ring1][=N] |
CC(C)=CC(=O)N1CCC[C@@](C)(CNC(=O)Cc2csc(C)n2)C1 | 1,748,239,545 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C] |
CSCC(=O)NC1CC(N(C)C(=O)C(C)(C)C2CCCC2)C1 | 1,405,824,559 | [C][S][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][S] |
CN(Cc1ccncn1)C[C@H]1CC[C@@H](C2CC2)O1 | 2,074,838,503 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C@H1][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2] |
CCC(C)=CC[C@H](N)CCN1CCOCC1 | 1,900,883,772 | [C][C][C][Branch1][C][C][=C][C][C@H1][Branch1][C][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] |
CCC[C@@H](C)N(C)C(=O)NC1(C(=O)O)CC1 | 203,515,011 | [C][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1] |
O=C(NCCCNC(=O)C1CC=CC1)c1cc(-c2ccccc2)on1 | 1,491,644,542 | [O][=C][Branch1][P][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] |
O=C(NCc1cccc2cccnc12)C(=O)N[C@@H]1C[C@@H]2CCCC[C@@H]21 | 1,338,486,946 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2] |
C[C@@H]1[C@H](CC(=O)[C@@H](O)C2CCOCC2)[C@@H]1C | 1,977,335,131 | [C][C@@H1][C@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][=C][C] |
C[C@@H]1CCC[C@H](C[C@@H](N)[C@@H](O)c2c(Br)ncn2C)C1 | 2,337,356,623 | [C][C@@H1][C][C][C][C@H1][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][Branch1][C][Br][N][=C][N][Ring1][=Branch1][C][C][Ring2][Ring1][C] |
CCCn1nnc(Br)c1CNC[C@](C)(F)C(F)(F)F | 1,876,644,738 | [C][C][C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][C][C@][Branch1][C][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)=CCC[C@@H](O)[C@@]12CC[C@@](CN)(C1)OC2 | 1,998,248,885 | [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][O][C@@][C][C][C@@][Branch1][Ring1][C][N][Branch1][Ring2][C][Ring1][#Branch1][O][C][Ring1][=Branch2] |
Cc1cnn([C@H](C)C(=O)N2CCCC23CN(C(=O)c2cccc(N4CCOCC4)n2)C3)c1 | 1,846,588,446 | [C][C][C][=N][N][Branch2][Ring2][#C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][C][C][=Ring2][Ring1][#C] |
C[C@@H]1[C@@H](OC2CC2)CCC[C@@]1(N)C(=O)O | 1,974,654,282 | [C][C@@H1][C@@H1][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][C][C][C@@][Ring1][#Branch2][Branch1][C][N][C][=Branch1][C][=O][O] |
CCC[C@@H](CC)C(=O)N1CC[C@@](C)(CNC(=O)c2ccnnc2C)C1 | 1,390,329,383 | [C][C][C][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][Ring1][P] |
Cc1nc(C[C@H]2CN[C@@H](C(C)C)C2)n(C)n1 | 1,903,245,782 | [C][C][N][=C][Branch1][S][C][C@H1][C][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][N][Branch1][C][C][N][=Ring1][#C] |
O=C(NS(=O)(=O)C1CCCC1)c1cc2c(Cl)nccc2s1 | 870,234,242 | [O][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][N][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] |
CCn1ncc(Cl)c1C(=O)OC[C@@H]1CCO1 | 1,263,610,352 | [C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][O][Ring1][Ring2] |
Cc1c(-c2ccn(C(C)C)n2)[nH][nH]c1=N | 1,933,275,163 | [C][C][=C][Branch1][#C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][NH1][NH1][C][Ring1][=N][=N] |
CCCCC1(C(=O)NC[C@H](C)N(C)C(=O)c2nc(C)oc2C)CC1 | 1,395,171,729 | [C][C][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2] |
C[C@H](C[C@@H]1CCOC1)N[C@@H]1C[C@@H](c2ccccc2)Oc2ccccc21 | 1,659,023,647 | [C][C@H1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][N][C@@H1][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] |
O=C(NCC1CC1)N[C@@H]1CCC12CCOCC2 | 2,302,828,845 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][N][C@@H1][C][C][C][Ring1][Ring2][C][C][O][C][C][Ring1][=Branch1] |
CC(=O)c1c(C)[nH]c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c1C(C)C | 503,782,553 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][C][Branch1][C][C][C] |
Cn1cc(NC(=O)C(=O)NCCCN2CCN(c3ccccc3Cl)CC2)ccc1=O | 541,030,198 | [C][N][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][C][=C][C][Ring2][Ring1][N][=O] |
CN(C)c1ccncc1N[C@H]1CC[C@@H](N)CC1 | 2,301,503,413 | [C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C@H1][C][C][C@@H1][Branch1][C][N][C][C][Ring1][#Branch1] |
CCOC(=O)C1(C(=O)NC[C@H]2CCN(C(=O)CCc3cnc[nH]3)[C@H]2c2cccnc2)CC1 | 1,812,463,549 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][O] |
CN[C@H]1CCCC[C@@H]1N(C)C(=O)[C@H]1CCCO1 | 2,024,231,258 | [C][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1] |
C[C@H](F)[C@@H](N)[C@@H](O)c1c2c(nn1C)CCCC2 | 2,015,963,731 | [C][C@H1][Branch1][C][F][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2] |
COc1cccc(CNC(=O)C(=O)NCc2ccccc2S(=O)(=O)NC(C)(C)C)n1 | 671,800,900 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][N] |
CCCN(CC1(O)CCCC1)S(=O)(=O)CC | 1,939,286,357 | [C][C][C][N][Branch1][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C] |
c1cc(O[C@H]2C[C@H]3CC[C@H]2NC3)c2c(n1)OCC2 | 2,325,327,570 | [C][=C][C][Branch1][=C][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][#C][O][C][C][Ring1][=Branch1] |
CCC[C@@](CO)(CNC(=O)OC(C)(C)C)Cc1ncn(C(C)C)n1 | 2,303,228,989 | [C][C][C][C@@][Branch1][Ring1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2] |
O=C([C@@H]1CC[C@H]1c1ccc(F)cc1)N1CCO[C@@]2(CCCOC2)C1 | 529,347,396 | [O][=C][Branch2][Ring1][C][C@@H1][C][C][C@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C@@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][O] |
CC(C)C[C@H](CO)NCC[C@@H]1CCCCO1 | 699,639,873 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CCCN[C@H](C)CCCCn1cncn1 | 45,603,815 | [C][C][C][N][C@H1][Branch1][C][C][C][C][C][C][N][C][=N][C][=N][Ring1][Branch1] |
COC1(CCn2c([C@H]3CCCO3)nnc2N(C)CC(=O)Nc2ccc(C)cc2)CCC1 | 1,769,756,049 | [C][O][C][Branch2][Ring2][Branch2][C][C][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][=N] |
CC(C)NCCCC(=O)N1Cc2cccnc2C1 | 2,315,335,772 | [C][C][Branch1][C][C][N][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
COc1cc2ccc(C(C)=NNC(=O)[C@H]3CCCO3)cc2cc1OC | 853,348,325 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C] |
C[C@H]1C[C@]1(C)CN(C)C(=O)[C@@H]1CCCNC1 | 704,113,487 | [C][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
CO[C@@H](C(C)C)[C@H](O)C[C@H]1CCOC1 | 1,888,489,377 | [C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@H1][C][C][O][C][Ring1][Branch1] |
CCOC(=O)CCOC(=O)C1[C@H]2CCCC[C@H]12 | 751,155,950 | [C][C][O][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][C@H1][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][=Branch1] |
O=C(O)c1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)[C@H]2CC(c3ccccc3)=NO2)ncn1 | 1,793,491,955 | [O][=C][Branch1][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][C][=N][Ring2][Ring1][=C] |
CCOC(=O)[C@H](CC)C(=O)N1CCC[C@H](S(N)(=O)=O)C1 | 1,566,437,122 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][#Branch2] |
COCCOc1ccc(CNC(=O)C(=O)Nc2ccccc2CN2CCNC2=O)cc1 | 542,603,365 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][#Branch2] |
CC1(CON[C@@H]2C[C@H]3CC[C@H]2C[C@H]3N)CC1 | 2,243,892,185 | [C][C][Branch1][P][C][O][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][N][C][C][Ring1][#C] |
CCCN[C@H](C[C@@H]1C[C@H]1OC)[C@H](O)c1ccc(Br)cn1 | 2,188,220,589 | [C][C][C][N][C@H1][Branch1][=Branch2][C][C@@H1][C][C@H1][Ring1][Ring1][O][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
COC(=O)c1ccc(CNCc2snc(Cl)c2Cl)cn1 | 2,176,646,262 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][Cl][C][=N][Ring1][S] |
CC(C)NC(=O)CNC[C@@H](C)NC(=O)c1ccnc2[nH]nnc12 | 1,497,853,897 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1] |
Cc1ccc(NC(=O)CC2(N)CCN(Cc3ccccc3)CC2)nc1 | 638,047,386 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Branch2] |
Cc1cc(CN(C)[C@@H]2C[C@@H]3C[C@@H]3C2)cc(NN)n1 | 2,222,772,538 | [C][C][=C][C][Branch1][S][C][N][Branch1][C][C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][C][Branch1][Ring1][N][N][=N][Ring1][P] |
COc1ccc(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CNC(C)(C)C)C3)c(O)c1 | 1,780,320,030 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][C][Branch1][C][O][=C][Ring2][Ring1][=N] |
C[C@H](N[C@@H]1C[C@H]2C[C@H]1C[C@@]2(C)O)[C@@H]1CCOC1 | 2,008,738,451 | [C][C@H1][Branch1][P][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@][Ring1][Branch1][Branch1][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1] |
Cc1cnc(CNc2nnc([C@H](C)N)o2)s1 | 235,515,803 | [C][C][=C][N][=C][Branch1][P][C][N][C][=N][N][=C][Branch1][=Branch1][C@H1][Branch1][C][C][N][O][Ring1][Branch2][S][Ring1][#C] |
CCC=CCNc1ncccc1C(N)=O | 1,911,749,386 | [C][C][C][=C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] |
C/C(=C\C(=O)Nn1ccnn1)c1ccccc1C | 1,641,152,150 | [C][/C][=Branch1][=C][=C][\C][=Branch1][C][=O][N][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
C[C@H](N)[C@@H](C)Nc1cnn([C@@H]2CC2(F)F)c1 | 1,977,641,227 | [C][C@H1][Branch1][C][N][C@@H1][Branch1][C][C][N][C][C][=N][N][Branch1][#Branch2][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=Ring1][#Branch2] |
CNCCc1cnn(-c2ccc(F)cc2)c1 | 213,273,297 | [C][N][C][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N] |
CC(C)(C)OC(=O)N1CCC[C@H](n2cc(C(=O)N3CCO[C@@H](c4ccco4)C3)nn2)CC1 | 1,635,336,662 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][P][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][N][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2] |
CCCC[C@H](CNCc1ccn(C)n1)NC(=O)[C@@H]1CCCC12CC2 | 1,381,745,107 | [C][C][C][C][C@H1][Branch1][=C][C][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
O=C1CC(C(=O)N2CCC([C@H]3CCCCN3C(=O)c3cccc4c3OCCO4)CC2)=NN1 | 1,828,182,756 | [O][=C][C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][=N][N][Ring2][Ring1][#C] |
C#CCCNCCCNC(=O)C(=O)Nc1c(C)cccc1C | 1,177,552,497 | [C][#C][C][C][N][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] |
N#CCN1CCC[C@H](NC(=O)Cn2ccc(C(F)(F)F)n2)C1 | 1,009,437,466 | [N][#C][C][N][C][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
NC[C@H]1COCC[C@H]1Nc1ncc(Br)c2ccsc12 | 1,878,769,280 | [N][C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Br][C][C][=C][S][C][Ring1][#Branch2][=Ring1][Branch1] |
C[C@@H]1CC[C@@H]1C(=O)N1CCC12CC(CN)C2 | 2,211,329,206 | [C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch1] |
CC[C@@H]1CC[C@]1(C(=O)O)N1CCCOCC1 | 1,904,551,651 | [C][C][C@@H1][C][C][C@][Ring1][Ring2][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][O][C][C][Ring1][#Branch1] |
CCOC(=O)c1ccc(NC(=O)CSCCC(=O)N2CCC[C@H]([C@@H]3CCOC3)C2)cc1 | 439,283,834 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][S][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][#Branch2] |
N#CCSCC(=O)N[C@@H]1COC2(C1)CN(C(=O)C1(CF)CC1)C2 | 1,068,710,228 | [N][#C][C][S][C][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][Ring1][Branch1][C][Ring1][N] |
C[C@@H]1C[C@@H](C)[C@@H](C)N(C(=O)c2cnc(=N)[nH]c2)C1 | 385,209,076 | [C][C@@H1][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][C][Ring1][P] |
COCCCN[C@@H](CC(C)(C)C)C(=O)OC | 390,564,195 | [C][O][C][C][C][N][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C] |
CC1=C(C)CN(c2nnc(CC(C)C)n2CC2(O)CCOCC2)CC1 | 1,611,835,887 | [C][C][=C][Branch1][C][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2] |
COc1cccc(N[C@@H]2C[C@@H]3OCC[C@H]32)c1N | 1,946,486,578 | [C][O][C][=C][C][=C][C][Branch1][=N][N][C@@H1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1][=C][Ring1][=C][N] |
C[C@H]1COCC[C@@H]1C(=O)NCCN(C)Cc1ccc(Cl)s1 | 1,442,526,612 | [C][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NC1=NCCS1 | 78,439,806 | [O][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=N][C][C][S][Ring1][Branch1] |
CCc1cc(C)c(C(=O)N(C)CCNC(=O)c2sccc2F)o1 | 1,373,428,833 | [C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][F][O][Ring2][Ring1][Branch1] |
CO[C@@H]1C[C@H]1CNCC[C@H]1CCNC1(C)C | 1,896,305,047 | [C][O][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C][C@H1][C][C][N][C][Ring1][Branch1][Branch1][C][C][C] |
CCOC[C@H](C)NC[C@H](O)CC1CCCC1 | 232,130,583 | [C][C][O][C][C@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch1] |
O=C1CC(=O)N(C2[C@H]3CCC[C@H]2CC3)C1 | 1,958,602,954 | [O][=C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1][C][Ring1][=C] |
N[C@@H]1CCCC[C@@H]1NC[C@@H](F)[C@@H]1CCOC1 | 2,212,176,345 | [N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][C@@H1][Branch1][C][F][C@@H1][C][C][O][C][Ring1][Branch1] |
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@]3(CC)CCOC3)CC2=O)cc1 | 682,976,469 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][C][C][C][O][C][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] |
CN(C)c1ccccc1N=[S@](C)(N)=O | 404,710,367 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=S@][Branch1][C][C][Branch1][C][N][=O] |
CCN(C)C(=O)CNC[C@H]1CCN(C(=O)[C@H]2CCCNC2=O)C1 | 1,690,716,881 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][=C] |
CCn1ncc(C(=O)N2CC(N(C)C(=O)CCCC(N)=O)C2)n1 | 1,506,302,845 | [C][C][N][N][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][N][=O][C][Ring1][=C][=N][Ring2][Ring1][Branch1] |
CCn1nc(C)cc1C(=O)N1CCC(N2C[C@@H](C)C[C@@H](C)C2)CC1 | 1,851,307,343 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][=C] |
CO[C@H](C[S@](=O)C[C@@H](N)c1cn(C)nn1)[C@H]1CCOC1 | 2,290,394,233 | [C][O][C@H1][Branch2][Ring1][Branch1][C][S@][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1] |
Cc1nc(C)c(CC(=O)NCC2(NC(=O)C(N)=O)CC2)s1 | 1,535,728,982 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][S][Ring2][Ring1][Ring2] |
CCNC(=O)CCC(=O)N1C[C@@H]2C[C@H]1CN2[C@H]1CCCNC1=O | 1,438,168,004 | [C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C@H1][C][C][C][N][C][Ring1][=Branch1][=O] |
Cc1cccc([C@H](O)[C@]2(C)CC[C@H](N)C2)n1 | 1,982,161,608 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1][=N][Ring1][#C] |
Cc1nc(F)ccc1C(=O)[C@]12CC[C@H]1CNC2 | 2,301,874,587 | [C][C][=N][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@][C][C][C@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1] |
CN(C(=O)N1CC[C@@H](CN)C1)[C@@]1(C)CC1(C)C | 2,250,959,503 | [C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc(CO)o1)C2)c1cccn2nccc12 | 1,781,295,352 | [O][=C][Branch2][Ring2][Ring1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1] |
Cc1ccc(N)c(O[C@@H]2C[C@H]3NCC[C@@H]32)n1 | 1,986,510,660 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][=N][O][C@@H1][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][=N][Ring1][#C] |
C[C@H](CO)Cc1snnc1C1CCC1 | 1,886,838,239 | [C][C@H1][Branch1][Ring1][C][O][C][C][S][N][=N][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2] |