smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCCN(C)CCC(=O)NC[C@@H](C)CN=c1cc[nH]cc1C#N | 1,104,036,638 | [C][C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N] |
OC[C@@]1(F)CCN(/C(O)=N/Cc2ccn(C3CCCC3)n2)C1 | 328,691,408 | [O][C][C@@][Branch1][C][F][C][C][N][Branch2][Ring1][#Branch1][/C][Branch1][C][O][=N][/C][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
CS[C@H](C)CNC(=O)NNC(=O)Cn1nc(C)cc1C | 133,749,793 | [C][S][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] |
C[C@@H](CNCc1cc2n(n1)CCCC2)N(C)C(=O)C[C@@H]1CC=CCC1 | 1,568,291,457 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
CCc1ccncc1[C@H](NN)[C@H]1OCC[C@H]1C | 1,915,885,887 | [C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][N][N][C@H1][O][C][C][C@H1][Ring1][Branch1][C] |
COc1c(Cl)ccnc1C(=O)N1CC2(CCCN2C(=O)c2cnn3ccncc23)C1 | 1,843,783,346 | [C][O][C][=C][Branch1][C][Cl][C][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
CC(C)n1nccc1[C@H]1OCC[C@@H]1C(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C | 552,082,800 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C] |
COCc1ccc(C(=O)N[C@@H](C)CCNCc2ccc(F)cc2)o1 | 1,668,133,821 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] |
COC[C@]1(CBr)C=CCN1C(=O)[C@@H]1C[C@H]1C1CCC1 | 2,351,737,863 | [C][O][C][C@][Branch1][Ring1][C][Br][C][=C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
CC[C@H]1C[C@@H]1CCC(=O)CCCCCN(C)C(=O)OC(C)(C)C | 2,211,596,676 | [C][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(C(=O)NC[C@@H](NC(=O)c2cnco2)C(C)(C)C)c(C)c1 | 1,444,925,461 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
C[C@](O)(CN)c1cccc(C(F)F)c1 | 701,109,479 | [C][C@][Branch1][C][O][Branch1][Ring1][C][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2] |
Cc1ccc(NC(=O)[C@H](C)N(C)CCNC(=O)c2coc(C)c2)cc1 | 1,437,456,951 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
CCN[C@H](c1ncc[nH]1)c1c(C)cnn1C | 304,420,149 | [C][C][N][C@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C] |
CCC(C)(C)OCc1ccccc1NC(=O)N1CCC(CCN2C[C@H](C)O[C@H](C)C2)CC1 | 542,715,284 | [C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][S] |
COc1cccc(OC)c1Oc1ccc(CNC(=O)N2CCC[C@H](n3ccnn3)C2)cn1 | 1,311,605,581 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][O][C][=N][Ring2][Ring1][Branch1] |
CCc1nc(C(=O)[C@H]2[C@H]3CNCC[C@H]32)cn1CC | 1,914,456,174 | [C][C][C][=N][C][Branch1][S][C][=Branch1][C][=O][C@H1][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][=C][N][Ring1][=C][C][C] |
O=C(O)CO[C@@]1(C[C@H]2CC=CCC2)CCNC1 | 2,251,924,204 | [O][=C][Branch1][C][O][C][O][C@@][Branch1][#Branch2][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][N][C][Ring1][N] |
CNC[C@@H]1CCN1C[C@H](C)CN1CCCCC1 | 2,006,815,173 | [C][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C@H1][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
CC(C)=CCCCOc1c(CO)ccc(Br)c1Cl | 2,257,406,665 | [C][C][Branch1][C][C][=C][C][C][C][O][C][=C][Branch1][Ring1][C][O][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][Cl] |
Cc1c(C(=O)NCC(C)(C)N2CCC[C@@H](C)C2)sc2nccn12 | 269,860,503 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][S][C][=N][C][=C][N][Ring2][Ring1][=Branch1][Ring1][Branch1] |
CCOCCCC(=O)c1ccc(-c2ccc(Br)cc2)o1 | 2,164,062,659 | [C][C][O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N] |
Cc1c(NS(=O)(=O)CCCO)ccc(Br)c1Cl | 2,023,977,908 | [C][C][=C][Branch1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][=C][C][Branch1][C][Br][=C][Ring1][#C][Cl] |
CC(C)SCC[S@](=O)C[C@@H](C)N | 685,968,319 | [C][C][Branch1][C][C][S][C][C][S@][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N] |
C[C@@H]1[C@H](NCCc2cnoc2)C[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C | 718,899,844 | [C][C@@H1][C@H1][Branch1][O][N][C][C][C][C][=N][O][C][=Ring1][Branch1][C][C@H1][C][C][C@H1][Ring1][#C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCOCC[C@H](N)c1cncc(OC)c1 | 164,794,656 | [C][C][O][C][C][C@H1][Branch1][C][N][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
Cc1ccc(CNC(=O)C(=O)NCC(C)(C)CC(F)F)cc1F | 1,334,710,129 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1][F] |
O[C@@H]1CCC[C@H]2CN(CC3CCOCC3)C[C@H]12 | 1,944,413,486 | [O][C@@H1][C][C][C][C@H1][C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Ring1][S][Ring1][N] |
C#Cc1ccc(C(=O)N[C@@H]2CCN(C(=O)c3cn(CC)nn3)C2)cn1 | 941,879,702 | [C][#C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][N][=N][Ring1][#Branch1][C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] |
Cc1cc(S(=O)(=O)NCC2SCCS2)c(Cl)cc1F | 851,832,312 | [C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][C][S][Ring1][Branch1][=C][Branch1][C][Cl][C][=C][Ring1][P][F] |
N#Cc1cnc(NCCCNC(=O)CN2CCCCCC2=O)cn1 | 1,094,425,715 | [N][#C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=N][Ring2][Ring1][=Branch1] |
CCCCCC(=O)N1CC[C@@H](NC(=O)Cc2c(C)noc2C)[C@@H]1C | 1,488,115,788 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C@@H1][Ring1][S][C] |
CCN1CCC[C@@H](N[C@@H]2C[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)CC1 | 1,950,065,847 | [C][C][N][C][C][C][C@@H1][Branch2][Ring1][N][N][C@@H1][C][C@@H1][C][C@H1][Ring1][Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][=Branch1] |
CC1(C)C[C@H](N[C@](C)(C(=O)O)C2CC2)CO1 | 1,904,096,954 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][C][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][O][Ring1][#C] |
C[C@H]1OC(=O)N[C@@H]1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 | 786,066,190 | [C][C@H1][O][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] |
CN[C@H]1C[C@H](C)N(C(=O)C2CC(=C3CC3)C2)C1 | 2,011,029,091 | [C][N][C@H1][C][C@H1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=Branch1][=Branch1][=C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][Ring1][#C] |
CO[C@H]1CC[C@H](N(C)CC[C@@H]2CCN2)CC1 | 1,979,136,892 | [C][O][C@H1][C][C][C@H1][Branch1][=N][N][Branch1][C][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][C][Ring1][=C] |
CC1CCN(c2ccc(N3CCN(C(=O)c4cc(-c5ccccc5)nn4C)CC3)nn2)CC1 | 585,471,151 | [C][C][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][C][Ring2][Ring1][Ring2][N][=N][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S] |
C[C@H]1CN(C(=O)C(=O)c2cc(Cl)cc(Cl)c2)[C@@H](C)CN1C | 1,545,873,364 | [C][C@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][C][C][C][N][Ring2][Ring1][Ring1][C] |
CC(C)CCCc1cc(CC[C@@H](O)CN)on1 | 2,020,258,798 | [C][C][Branch1][C][C][C][C][C][C][C][=C][Branch1][=Branch2][C][C][C@@H1][Branch1][C][O][C][N][O][N][=Ring1][O] |
Cc1ccnc(O[C@H]2CNCC[C@H]2C)n1 | 230,202,204 | [C][C][=C][C][=N][C][Branch1][O][O][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][=N][Ring1][=C] |
C=CCN1C[C@H]2C[C@H]1[C@@H]2NC(=O)c1nnc(O)c2ccccc12 | 1,037,688,286 | [C][=C][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] |
O=C(NCC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cnon1)C1CC1 | 1,430,457,255 | [O][=C][Branch2][Ring1][=N][N][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCOCCn1cc(C(=O)NNC(=O)C2CCC2)cn1 | 857,120,262 | [C][C][O][C][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=N][Ring1][#C] |
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NS(=O)(=O)N(CC)C1CCCCC1 | 1,338,650,584 | [C][C][C][C][C@@H1][Branch2][Ring1][Branch1][/N][=C][/N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
Cc1ncsc1[C@H](O)[C@@H](C)NC1CC1 | 695,873,887 | [C][C][N][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][C][C][Ring1][Ring1] |
COc1ccc(F)cc1C(=O)N[C@H](C)CNC(=O)C1(C)C[C@H]2C[C@@H]2C1 | 1,502,488,923 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
Cc1ccc(C(=O)N2CCC[C@@H](CN(C)C(=O)CCC(F)F)C2)o1 | 1,493,720,215 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][Ring1][S][O][Ring2][Ring1][#Branch1] |
C[C@H]1CN(c2nc3ccccc3nc2SCC(=O)Nc2cc(C(N)=O)[nH]n2)C[C@H](C)O1 | 677,489,524 | [C][C@H1][C][N][Branch2][Ring2][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][NH1][N][=Ring1][Branch2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
CN[C@@H](c1ccc(F)cc1F)[C@@H](C)CN | 259,345,895 | [C][N][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C@@H1][Branch1][C][C][C][N] |
CCc1cnc(CN[C@@H]2C[C@H]3CC[C@H]2[C@@H](O)C3)[nH]1 | 2,084,050,228 | [C][C][C][=C][N][=C][Branch2][Ring1][C][C][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Ring1][#Branch1][NH1][Ring1][S] |
Cc1nccn1CCCC(=O)N1CCO[C@H](CNC(=O)[C@@H](C)C#N)C1 | 1,065,346,800 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][=C] |
COc1cc(C)nc(N2CCN(c3nnc(CC(C)C)n3C[C@H]3CCC[C@@H]3C)CC2)n1 | 1,729,960,915 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][=N] |
N#Cc1ncn(CC(=O)N[C@@H](c2ccc(F)cc2)C2CCC2)n1 | 178,535,368 | [N][#C][C][N][=C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring2][N][=Ring2][Ring1][Branch1] |
C[C@@H](CNS(=O)(=O)c1cncc(CO)c1)S(C)(=O)=O | 2,267,969,887 | [C][C@@H1][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCCNCc1cc(Br)c(O[C@@H](C)C(=O)O)c(OC)c1 | 43,625,393 | [C][C][C][N][C][C][=C][C][Branch1][C][Br][=C][Branch1][O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring1][#C] |
COC(=O)C1(CN(C)[C@H]2CCCOC2)CCC1 | 2,216,491,866 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][C][N][Branch1][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][C][Ring1][=N] |
CN([C@@H]1COCC[C@@H]1O)[C@@H]1CCC[C@H]2CC[C@H]21 | 2,004,811,368 | [C][N][Branch1][#Branch2][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][C@@H1][C][C][C][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch2] |
CCc1nc(-c2nccc(O)n2)cs1 | 306,429,891 | [C][C][C][=N][C][Branch1][N][C][=N][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][=C][S][Ring1][N] |
CC1(C)[C@H]2CN(C(=O)[C@@]34CC[C@@](C)(CN3)C4)C[C@H]21 | 2,078,761,978 | [C][C][Branch1][C][C][C@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@][C][C][C@@][Branch1][C][C][Branch1][Branch1][C][N][Ring1][#Branch1][C][Ring1][Branch2][C][C@H1][Ring1][#C][Ring1][P] |
O=C(NC1CCN(C2CC2)CC1)c1sccc1S(=O)(=O)N1CCC(CO)CC1 | 621,139,707 | [O][=C][Branch1][P][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] |
CC[C@@H]1CN(C[C@@H]2C[C@@H]3C[C@@H](N)[C@@H]3C2)CCO1 | 1,911,103,598 | [C][C][C@@H1][C][N][Branch1][S][C][C@@H1][C][C@@H1][C][C@@H1][Branch1][C][N][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][C][O][Ring1][#C] |
CCn1ncc(NC(=O)C(=O)N(C)Cc2ccc(S(C)(=O)=O)cc2)c1C(F)(F)F | 440,056,015 | [C][C][N][N][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
COc1ccc(C(=O)Nc2ccc(Nc3ccc(C)c(C)c3)nc2)cc1 | 243,384,890 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] |
c1ccc(SC2(CN[C@@H]3CCC[C@H](C4CCOCC4)C3)CC2)cc1 | 1,177,669,131 | [C][=C][C][=C][Branch2][Ring1][=C][S][C][Branch2][Ring1][Branch1][C][N][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][C][Ring1][P][C][=C][Ring2][Ring1][Branch2] |
C[C@H](N[C@@H]1CC[C@H]2NCC[C@H]2C1)C(C)(C)NC(=O)OC(C)(C)C | 1,991,725,241 | [C][C@H1][Branch1][#C][N][C@@H1][C][C][C@H1][N][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@@H]1CCN(CCn2ccnc2)CCO1 | 1,966,587,461 | [C][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][O][Ring1][=C] |
CC[C@H](C)NC(=O)CCn1c(C2CCC2)nnc1N1CCC(CNS(C)(=O)=O)CC1 | 1,743,895,139 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][=C][Ring1][=Branch2][N][C][C][C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N] |
Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccccc2NC(=O)OC(C)(C)C)c(C)c1 | 748,330,785 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][=C] |
CCOC(=O)CC[C@@H]1CCCN(C(=O)N[C@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)cc2)C1 | 611,263,412 | [C][C][O][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1] |
C/C(=C\c1ccccn1)C(=O)Nc1cnn[nH]1 | 1,634,387,768 | [C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=N][NH1][Ring1][Branch1] |
Cc1cnc(N(C)C[C@H]2CC(C)(C)CO2)[nH]1 | 1,979,309,539 | [C][C][=C][N][=C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][NH1][Ring1][#C] |
CO[C@@H](C)[C@@H](C)NCC12CCC(CC1)OC2 | 1,989,722,097 | [C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][Ring1][Branch2] |
COCc1nc(C(=O)N[C@H]2CCC[C@H]2CNCCC2CC2)cs1 | 1,667,777,059 | [C][O][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][C][C][Ring1][Ring1][=C][S][Ring2][Ring1][Ring2] |
Cc1nc(CN[C@@H]2CCN[C@H]2C(C)(C)C)no1 | 2,014,549,852 | [C][C][=N][C][Branch2][Ring1][C][C][N][C@@H1][C][C][N][C@H1][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][S] |
C[C@H](NC[C@H]1CC[C@@H](C)N1C)c1cnccn1 | 1,946,297,488 | [C][C@H1][Branch1][=C][N][C][C@H1][C][C][C@@H1][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][N][=C][C][=N][Ring1][=Branch1] |
C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN([C@H]2CCCC[C@H]2N)C1 | 1,978,859,836 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][#Branch2][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][Ring1][=N] |
Cc1nc2c(cc1C(=O)N[C@@H]1CC[C@H]3[C@H](C1)C3(F)F)c(C)nn2C | 1,773,317,540 | [C][C][=N][C][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring2][C] |
O=C(c1ccc(Oc2cccc(Cl)c2Cl)nn1)N1CCCO[C@H](c2ccccc2)C1 | 607,824,218 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][=N][Ring1][#C][N][C][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
C[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)CCN1C(=O)c1ccncc1 | 1,011,401,828 | [C][C@H1][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] |
C[C@@H]1CN(C[C@@H]2CC[C@H]3C[C@H]32)CC2(CNC2)O1 | 2,250,828,942 | [C][C@@H1][C][N][Branch1][N][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][O][Ring1][S] |
COc1cnn(C(C)C)c1[C@H](O)[C@@H]1C[C@H](C)N1C(=O)OC(C)(C)C | 1,912,815,640 | [C][O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCc1nnc(CNC2(CNC(=O)/C=C(\C)C3CC3)CCCC2)s1 | 1,568,232,157 | [C][C][C][=N][N][=C][Branch2][Ring1][N][C][N][C][Branch1][P][C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][#C][S][Ring2][Ring1][=Branch1] |
CC[C@H](NC[C@H]1CCCNC1=O)c1ccccn1 | 2,062,278,670 | [C][C][C@H1][Branch1][N][N][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
COc1ccnc(N2CCN(C(=O)C(F)(F)c3ccc(Br)cc3)CC2)c1 | 1,456,139,777 | [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] |
CS[C@@H]1CCC[C@@H]1N(C)CCC[C@H](O)CO | 708,261,408 | [C][S][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][C][C][C@H1][Branch1][C][O][C][O] |
CN(CCc1nccs1)c1nnc(CC2CC2)n1[C@@H]1C[C@H]1CF | 1,517,278,537 | [C][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C@@H1][C][C@H1][Ring1][Ring1][C][F] |
Cc1cc(-c2noc([C@H](C)N3C[C@@H]4CNC[C@]4(C)C3)n2)ccc1F | 872,153,297 | [C][C][=C][C][Branch2][Ring1][=C][C][=N][O][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C][C@@H1][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][=N][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][F] |
CC#CCN1CC[C@H]2[C@@H]1CCCN2C(=O)c1cn2cccnc2n1 | 1,049,569,615 | [C][C][#C][C][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
Cn1cccc1C(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N([C@H]3C[C@@H]3c3ccccc3)C2)CC1 | 608,466,643 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][Branch2] |
Cc1ccc(C(=O)O)c(N(Cc2ccccc2)[C@@H](CO)C2CC2)n1 | 1,915,326,516 | [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] |
C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CC(C)(C)C2 | 2,261,346,450 | [C][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][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
CO[C@H]1CC[C@@H]1NC(=O)CCc1ccc(O)cc1 | 2,035,367,200 | [C][O][C@H1][C][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
CCCC1([C@H](O)[C@@H](N)Cc2cccnc2)CC1 | 1,943,734,785 | [C][C][C][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] |
O=C([C@@H]1CC[C@@H]2C[C@@H]2C1)[C@@H]1NC[C@@H]2CC[C@@H]21 | 1,894,764,690 | [O][=C][Branch1][N][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C@@H1][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1] |
Cn1cccc(NS(=O)(=O)N2CCCC[C@H]2CO)c1=O | 2,233,022,286 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][Ring2][Ring1][C][=O] |
C[C@@H](CNC(=O)[C@@H]1CCCCN1C)NC/C=C\c1ccc(Cl)cc1 | 1,371,324,905 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][N][C][/C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=C(C[C@H]1CC[C@@H]2C[C@@H]2C1)[C@@]1(O)[C@@H]2CNC[C@H]1C2 | 2,313,093,264 | [O][=C][Branch1][=N][C][C@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C@@][Branch1][C][O][C@@H1][C][N][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C(=O)N[C@H]2CCO[C@]3(CCOC3)C2)C1 | 1,435,717,620 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch2] |
CCc1nn(C)cc1[C@@H](O)c1ccc(Br)c(OC)c1 | 1,877,160,125 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |