smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(c1cccc(Cl)c1Br)[C@@]1(O)C[C@H]2CC[C@H]1CN2 | 2,272,022,112 | [O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br][C@@][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][N][Ring1][=Branch1] |
COc1cnccc1[C@@H](C)NC(=O)NCc1nc2ccc(C)cc2[nH]1 | 526,087,342 | [C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] |
O=C(c1nc(C2CC2)cs1)[C@@H]1CC12CNC2 | 1,914,729,287 | [O][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C@@H1][C][C][Ring1][Ring1][C][N][C][Ring1][Ring2] |
CC[C@@H](C)c1nc([C@@H](C)NC(=O)c2n[nH]c3ccc(I)cc23)n[nH]1 | 489,166,245 | [C][C][C@@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][NH1][Ring2][Ring1][Ring2] |
CCC(C)(C)[C@@H](C)NC(=O)C[C@H](N)C(F)F | 724,772,692 | [C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][Branch1][C][F][F] |
CCN[C@@H](C[C@H]1C[C@@H](OC)C1)[C@H](COC)OC | 721,971,131 | [C][C][N][C@@H1][Branch1][N][C][C@H1][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][O][C][O][C] |
C#CCN[C@@H]1CCO[C@H]1C1CCN(C(=O)COC(C)C)CC1 | 1,131,439,789 | [C][#C][C][N][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][C][C][Ring1][=N] |
CCCN[C@H](C1C[C@@H]2C[C@H]2C1)C1(C)CCN(Cc2ccccc2)CC1 | 2,045,395,309 | [C][C][C][N][C@H1][Branch1][O][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
C[C@H]1CN2CCC[C@@H]2CN1C(=O)c1ccc(I)c(Br)c1 | 609,595,403 | [C][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][Branch1][C][Br][=C][Ring1][Branch2] |
COc1ccc(N(CC(=O)OCC(C)C)Cc2ccccc2)cc1OC | 1,198,835,932 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][O][C] |
Cc1nn(-c2ccccc2)cc1CNC(=O)C(=O)N1CCN(C[C@H]2CCCCN2C)CC1 | 483,397,936 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][=C] |
COCCN(CCC#N)c1nnc(C(F)F)n1CCOC | 1,649,140,289 | [C][O][C][C][N][Branch1][Branch1][C][C][C][#N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][Ring1][Branch2][C][C][O][C] |
CCN(C)C(=O)Cn1c([C@H](C)Oc2cccc(Cl)c2)nnc1N1CCOCC2(CC2)C1 | 1,501,393,205 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][P][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][=C][Ring1][#C][N][C][C][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
CC(C)C1CC(CN(C)C(=O)[C@@H]2C[C@H]2N)C1 | 1,894,172,454 | [C][C][Branch1][C][C][C][C][C][Branch1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][N][C][Ring1][=N] |
CC(C)OCCC[C@@H](OCCCN)c1cc(Cl)c(Cl)s1 | 2,293,099,497 | [C][C][Branch1][C][C][O][C][C][C][C@@H1][Branch1][=Branch1][O][C][C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][S][Ring1][#Branch1] |
CC[C@H](NS(=O)(=O)[C@@H]1CCCC[C@H]1F)[C@H](C)Br | 2,006,782,868 | [C][C][C@H1][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][F][C@H1][Branch1][C][C][Br] |
Cc1ccc(CC(=O)NC[C@@H](CO)N[C@@H](C)C(N)=O)cc1C | 1,425,841,961 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2][C] |
C[C@H]1CSC[C@H]1NC1CC(n2cnnc2)C1 | 1,986,320,151 | [C][C@H1][C][S][C][C@H1][Ring1][Branch1][N][C][C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
CC[C@@H]1C[C@@H]1C[C@@H](O)[C@@H]1[C@H](CN)C1(F)F | 723,086,331 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][C@H1][Branch1][Ring1][C][N][C][Ring1][Branch1][Branch1][C][F][F] |
CC1=C[C@@H](N[C@@H](C)C2CS(=O)(=O)C2)CCC1 | 1,982,759,545 | [C][C][=C][C@@H1][Branch2][Ring1][C][N][C@@H1][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][C][C][Ring1][#C] |
CC[C@@](C)(NC(=O)[C@@H](c1ccc(OC)cc1)C(C)C)C(=O)N1CCC2(CC1)OCCO2 | 1,868,860,109 | [C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CC(C)=CCCn1c(-c2ccccc2)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 | 1,287,104,463 | [C][C][Branch1][C][C][=C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@@H1][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][Ring1][=N] |
CC(C)C#CC(=O)N[C@H]1CCCN(C(=O)c2cnns2)CC1 | 1,066,141,844 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][C][Ring1][=C] |
CO[C@@H]1CC[C@@H]1CN1CC[C@H]2CCO[C@@H]2C1 | 2,211,437,743 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] |
CCN[C@@H](C)C(=O)c1ccnc(OC)c1 | 1,957,744,768 | [C][C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
C=CCOCC(=O)NC[C@@]1(C)CN(C[C@H]2CCc3ncnn32)CCO1 | 1,107,812,821 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][N][Branch1][=C][C][C@H1][C][C][C][=N][C][=N][N][Ring1][Branch1][Ring1][Branch2][C][C][O][Ring1][S] |
CC#CCN1CCC(CNC(=O)c2cn(C)ccc2=O)(COC)CC1 | 1,162,350,992 | [C][C][#C][C][N][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][Ring1][#Branch1][=O][Branch1][Ring2][C][O][C][C][C][Ring2][Ring1][Branch1] |
CC(C)(C)OC(=O)NC[C@@](C)(N[C@@]1(C)CCCC1(C)C)C(=O)O | 1,904,166,339 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][S][N][C@@][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CCCC[C@H](C)C(=O)NC[C@@H]1CCCN(Cc2cc(C)ncn2)C1 | 1,370,752,309 | [C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=N][C][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][Ring1][=C] |
C[C@H]1CCCC[C@@]1(CNCCF)NC(=O)c1cccc2c[nH]nc12 | 1,698,663,402 | [C][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][=Branch1][C][N][C][C][F][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][N][=C][Ring1][=Branch2][Ring1][Branch1] |
CCOc1ccccc1NC[C@@H]1CCN(c2cccc(Cl)c2)C1 | 76,372,992 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N] |
Cc1ccc(C(=O)N2CCCC23CN(C(=O)CO[Si](C)(C)C)C3)c(Cl)c1 | 1,846,811,932 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][Si][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2] |
C[C@@H]1CNC[C@H]1N(C)[C@@H]1C[C@H]2CC[C@H]1C2 | 382,205,465 | [C][C@@H1][C][N][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
Cc1sc([C@@H](C)NC(=O)N2CCC(N3CCCC3)CC2)nc1-c1ccc(Cl)cc1 | 447,110,153 | [C][C][S][C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=N][C][=Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
C[C@]1(CN=c2[nH]c(Cl)nc(=N)[nH]2)CCCS(=O)(=O)C1 | 1,879,897,235 | [C][C@][Branch1][P][C][N][=C][NH1][C][Branch1][C][Cl][=N][C][=Branch1][C][=N][NH1][Ring1][Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][C] |
CCOc1ccccc1C(=O)N1CC2(CCCN2C(=O)c2n[nH]c3c2CS(=O)(=O)C3)C1 | 1,843,130,824 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring2][Ring1][Ring2] |
CCc1cccnc1CNC1=NCCCN1CC | 2,327,485,062 | [C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=N][C][C][C][N][Ring1][=Branch1][C][C] |
COCCS(=O)(=O)CC(=O)N1CC[C@@H](c2noc(C)n2)C1 | 1,361,633,046 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][O] |
CC[C@H](O)CN(C)C[C@H]1CC[C@H](C(=O)O)C1 | 1,985,364,172 | [C][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2] |
Cc1cnc(C[C@]2(N)C=CCCC2)cn1 | 1,916,385,367 | [C][C][=C][N][=C][Branch1][=N][C][C@][Branch1][C][N][C][=C][C][C][C][Ring1][#Branch1][C][=N][Ring1][=C] |
O[C@@H](CCC1CNC1)c1ncnc2ccsc12 | 2,012,129,514 | [O][C@@H1][Branch1][=Branch2][C][C][C][C][N][C][Ring1][Ring2][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] |
CC[C@@H](NC(=O)N1CCOc2ccc(NC(=O)OC(C)(C)C)cc2C1)[C@@H](O)C(F)F | 1,685,005,930 | [C][C][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1][C@@H1][Branch1][C][O][C][Branch1][C][F][F] |
C[C@@H](OCC1CC1)C(=O)NCCNCc1ccc(F)c(C#N)c1 | 1,124,465,102 | [C][C@@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] |
Cc1ccc2cc(C(=O)N3CCC4(CCCN(C(=O)C5=CCCS5)C4)CC3)sc2c1 | 1,806,109,213 | [C][C][=C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][S][Ring1][Branch1][C][Ring1][=N][C][C][Ring2][Ring1][C][S][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N] |
N#Cc1cc(F)cc(CNC[C@H]2[C@@H]3COC[C@H]23)c1 | 395,187,736 | [N][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][=C][C][N][C][C@H1][C@@H1][C][O][C][C@H1][Ring1][=Branch1][Ring1][Branch1][=C][Ring1][S] |
CCC[C@@H]1COC[C@H]1N(OCC)C1CNC1 | 1,982,373,891 | [C][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][Branch1][Ring2][O][C][C][C][C][N][C][Ring1][Ring2] |
C[C@@H](c1cnccn1)[C@H](C(=O)O)C(F)(F)F | 1,986,100,788 | [C][C@@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F] |
Oc1ccccc1[C@]1(O)CNC12CCCCC2 | 2,017,294,917 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][N][C][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H](CO)N(C)NC(=O)c1ccc(OC(F)F)cn1 | 823,935,748 | [C][C@@H1][Branch1][Ring1][C][O][N][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
C[C@@H](C(=O)NC(C)(C)C)N(C)C[C@@H](C)NC(=O)CC1CC(C)(C)C1 | 1,375,101,731 | [C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
Cc1cc([C@@H](CN)N(C)Cc2cncnc2)ccc1Br | 2,178,809,500 | [C][C][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Br] |
Cc1ccc(C(=O)N[C@H](C)CNC(=O)Cc2coc3ccccc23)o1 | 1,284,315,925 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][Ring2][Ring1][Branch2] |
COCC1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc4nnn(O)c4c3)c2)CC1 | 489,626,013 | [C][O][C][C][C][C][N][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=N][N][Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][N] |
Cc1ccc([C@H]2[C@@H](C(=O)OCCn3cccc3)CC(=O)N2C)cc1 | 1,850,876,178 | [C][C][=C][C][=C][Branch2][Ring1][N][C@H1][C@@H1][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] |
Cc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccc(-n3ccnc3)nc2)cc1C | 30,655,251 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][#C][C] |
CCN(CC1CCN(C(=O)C2CC2)CC1)C(=O)[C@@H]1CC[C@@H]2C[C@H]2C1 | 936,357,878 | [C][C][N][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CCN[C@H](c1cc(C)cs1)[C@@H](O)c1ccc(Cl)cc1Cl | 2,156,079,807 | [C][C][N][C@H1][Branch1][O][C][=C][C][Branch1][C][C][=C][S][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] |
CC[C@H](NC(=O)N[C@@H](C)c1cnn(CC)c1)c1c(C)nn(C)c1C | 454,575,115 | [C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
Cc1ncc(C[C@@H](O)C[C@@H]2CCNC2)s1 | 718,933,533 | [C][C][=N][C][=C][Branch1][=C][C][C@@H1][Branch1][C][O][C][C@@H1][C][C][N][C][Ring1][Branch1][S][Ring1][=C] |
CCC1CCC(O)(CNC(=O)c2ccc(Br)nc2)CC1 | 91,448,745 | [C][C][C][C][C][C][Branch1][C][O][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
O[C@]1(c2ccc(F)cc2F)CCN[C@@H]2CC[C@H]21 | 2,008,472,998 | [O][C@][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][N][C@@H1][C][C][C@H1][Ring1][Ring2][Ring1][S] |
Cn1ncnc1C[C@H](O)[C@@]12CCCC[C@H]1C2 | 693,242,111 | [C][N][N][=C][N][=C][Ring1][Branch1][C][C@H1][Branch1][C][O][C@@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@]1(CNC(=O)c2ccc(C#N)[nH]2)CN(c2cc(F)ncn2)CCO1 | 1,092,743,089 | [C][C@][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][C][N][Branch1][N][C][=C][C][Branch1][C][F][=N][C][=N][Ring1][#Branch1][C][C][O][Ring2][Ring1][Branch2] |
NCC(F)(F)CC(=O)NC[C@H](N1CCNCC1)C(F)(F)F | 584,417,736 | [N][C][C][Branch1][C][F][Branch1][C][F][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCn1ncc(C)c1NC(=O)N1C[C@@]23CCCC[C@]2(CN(C)C3)C1 | 1,650,508,948 | [C][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@][C][C][C][C][C@][Ring1][=Branch1][Branch1][=Branch2][C][N][Branch1][C][C][C][Ring1][#Branch2][C][Ring1][=N] |
COC(=O)[C@H]1C[C@@H](c2ccc(OC)cc2)N(C)C1 | 261,099,124 | [C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring1][=C] |
Cc1[nH]nc(C(=O)N[C@@H](CNC(=O)[C@@H]2CC=CCC2)CC(C)C)c1C | 1,357,041,335 | [C][C][NH1][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][=Ring2][Ring1][#Branch1][C] |
Cc1cncc(NC(=O)c2ccc(N)c(C)n2)c1 | 2,048,580,586 | [C][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring1][P] |
COC(=O)COc1cccc(C(=O)O[C@@H](C)c2cnccc2C)c1 | 773,937,202 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] |
CC[C@]1(C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)CCCCN1C(=O)OC(C)(C)C | 2,313,192,070 | [C][C][C@][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][C][N][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1nnsc1CNC[C@H]1CC[C@H](CNC(=O)C=C2CCC2)CC1 | 1,271,764,919 | [C][C][N][=N][S][C][=Ring1][Branch1][C][N][C][C@H1][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C][C][Ring1][#C] |
CO[C@@H]1CC[C@H]1C[C@H](O)[C@@H]1CC2(CCC2)CN1 | 2,298,099,375 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][N][Ring1][Branch2] |
CCOC(=O)CCNc1ccc2c(cnn2C)c1 | 2,221,218,057 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring1][#Branch2] |
O=C(N[C@H]1CC[C@H](CC[C@@H](O)C(=O)O)CC1)OCc1ccccc1 | 1,951,478,741 | [O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][C][C@H1][Branch1][N][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][C][Ring1][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCc1nocc1C(=O)NC[C@H](CO)NC(=O)[C@@H]1CC12CC2 | 1,382,530,885 | [C][O][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
CCN(CCC1CC1)c1nc(C(N)=O)cs1 | 432,160,326 | [C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2] |
O=C(Nc1cccc(NCC(F)(F)F)c1)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1 | 548,406,744 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
Cc1cn2nc(C(=O)[C@H]3C[C@@H](C)N3C(=O)OC(C)(C)C)ccc2n1 | 2,000,636,323 | [C][C][=C][N][N][=C][Branch2][Ring1][O][C][=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][C][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch1] |
CC(C)(C)OC(=O)N[C@@H]1CCO[C@H]([C@H]2CCCN(C(=O)NC[C@@]3(C)CCCCO3)C2)C1 | 1,255,988,346 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@H1][Branch2][Ring1][=N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][C][O][Ring1][#Branch1][C][Ring1][P][C][Ring2][Ring1][#Branch1] |
CSCC1(NC(=O)OC(C)(C)C)CC(NCc2cccnc2)C1 | 2,212,401,647 | [C][S][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
N#CCNC(=O)CNCC1CCN(C(=O)c2c[nH]nc2C2CC2)CC1 | 1,206,753,954 | [N][#C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S] |
CC[C@H]1C[C@@H](C(=O)N2CCC(C#N)(COC)CC2)CC(=O)N1 | 347,322,777 | [C][C][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][#N][Branch1][Ring2][C][O][C][C][C][Ring1][O][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] |
CC(C)(C)OC(=O)N[C@@H]1COC[C@H]1[C@H](O)CC1CC2(C1)CC2(F)F | 1,948,667,919 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][Branch1][C][F][F] |
Cc1cccc(CN2CC(CO)(C(=O)O)C2)c1C | 2,081,049,453 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][Branch1][Ring1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][S][C] |
CCNC(=O)CCN(C)C[C@@H]1CC[C@@H](C)O1 | 1,990,967,730 | [C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][O][Ring1][=Branch1] |
COC(=O)c1cc(Br)ccc1NS(=O)(=O)c1cccnc1C(F)(F)F | 564,058,276 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
COc1ncc(-c2ccc(C)c(N3CCCS3(=O)=O)c2)cc1C | 906,190,284 | [C][O][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C] |
CC(C)NC(=O)N1CC[C@H](CN)CC12CC2 | 2,245,039,118 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring1][C][N][C][C][Ring1][Branch2][C][C][Ring1][Ring1] |
COCC(C)(C)C(=O)N[C@H](CNC(=O)[C@H]1CC=CCC1)CC(C)C | 1,357,048,722 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C] |
C[C@@H](C(=O)N(C)c1ccc(S(N)(=O)=O)cc1)S(C)(=O)=O | 169,143,429 | [C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] |
COc1cccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cccc(O)n4)C[C@@H]32)c1C | 1,791,119,065 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C][=C][Ring2][Ring1][=N][C] |
OCCCCN[C@H]1CCOC[C@@H]1C(F)(F)F | 1,916,544,893 | [O][C][C][C][C][N][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H](OC(=O)Cn1cc(C(=O)O)nn1)C(=O)NC1(C#N)CCCCC1 | 1,604,404,846 | [C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] |
C[C@@H](CSc1nncn1N)C1CCC1 | 1,955,391,292 | [C][C@@H1][Branch1][O][C][S][C][=N][N][=C][N][Ring1][Branch1][N][C][C][C][C][Ring1][Ring2] |
Cc1ccnnc1NCC12CCC(N)(CC1)CO2 | 2,039,901,840 | [C][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Branch1][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][O][Ring1][=Branch2] |
CCN(C[C@H]1CCCN1)C(=O)c1coc(C)c1 | 233,462,829 | [C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1] |
COc1cccc([C@@H](O)CNC2(CNC(=O)/C=C\C(C)(C)C)CC2)c1 | 1,569,395,143 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][C][Branch1][P][C][N][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] |
N=c1ccc(SCC[C@@H]2CCNC2=O)c[nH]1 | 395,804,290 | [N][=C][C][=C][C][Branch1][N][S][C][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][=C][NH1][Ring1][#C] |
C1CC1[C@H]1CC[C@@H](CN2CC[C@@H]3COC[C@H]32)N1 | 1,910,354,609 | [C][C][C][Ring1][Ring1][C@H1][C][C][C@@H1][Branch1][=C][C][N][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][Branch2][N][Ring1][=C] |
COC[C@H](C)N(C)C(=O)[C@@H](C)OCC1CC1 | 195,009,730 | [C][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][C][C][Ring1][Ring1] |