smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN(C)[C@@]1(C)CCN(C(=O)C[C@@H]2CS(=O)(=O)CCN2)C1 | 2,149,951,297 | [C][N][Branch1][C][C][C@@][Branch1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Branch2][C][Ring1][P] |
Cn1nnc(Br)c1CN1C[C@H](N)[C@@H]2COC[C@@H]21 | 1,967,679,181 | [C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch2] |
CC(C)n1nncc1C(=O)[C@H]1[C@H]2NCCCC[C@@H]21 | 2,030,041,038 | [C][C][Branch1][C][C][N][N][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C@H1][N][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][Branch2] |
COc1ccc(NC(=O)N[C@H](C)c2ccccc2SC)cc1NC(=O)C1CCCCC1 | 505,357,078 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@@]1(CO)CN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)C[C@]1(C)CO | 1,632,017,204 | [C][C@@][Branch1][Ring1][C][O][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][C][C][C][C][Ring1][#Branch1][C][C@][Ring2][Ring1][#Branch2][Branch1][C][C][C][O] |
COc1ccnc(COc2ncnc(C)c2Br)c1OC | 2,206,593,412 | [C][O][C][=C][C][=N][C][Branch1][#C][C][O][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][Br][=C][Ring1][S][O][C] |
Cn1cc(CN[C@@H]2C[C@H]3CC[C@@]2(CO)C3)cn1 | 1,998,108,099 | [C][N][C][=C][Branch2][Ring1][C][C][N][C@@H1][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][=N][Ring1][S] |
CCCCNC(=O)[C@H]1CCCN(c2nnc(CC)n2Cc2ccc3c(c2)OCCCO3)C1 | 1,695,248,202 | [C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][Ring2][Ring1][=Branch2] |
CCn1nc(C)c(C(=O)N2CCC[C@H](CNCCCC(C)(C)C)C2)n1 | 1,480,307,322 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] |
COC(=O)[C@H]1CC=CC[C@@H]1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(C)cn3)C[C@@H]21 | 1,791,229,636 | [C][O][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][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][Branch1][C][C][C][=N][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C] |
CCCCCCC(=O)N(C)C1CCN(C(=O)c2nc(C)c[nH]2)CC1 | 1,336,445,791 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][NH1][Ring1][=Branch1][C][C][Ring1][=C] |
CC[C@]1(C)CN([C@@H]2C[C@@H]2COC)CCN1 | 1,962,230,824 | [C][C][C@][Branch1][C][C][C][N][Branch1][=Branch2][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C][C][C][N][Ring1][=N] |
O=C(N[C@H]1CCCN(CCOCC2CCC2)CC1)[C@H]1CCC1(F)F | 1,484,715,997 | [O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][C][C][N][Branch1][O][C][C][O][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][#C][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
Cc1ccc(-c2nnc(CN3CCC(Cn4cnnc4)CC3)o2)cc1 | 649,787,767 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][=Branch2][C][N][C][=N][N][=C][Ring1][Branch1][C][C][Ring1][N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)C(=O)Nc1ccc(OCC2CCCCC2)cc1 | 498,952,680 | [C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] |
C#Cc1ccc(C(=O)N2CC(N3CCN(C(=O)C(C)C)CC3)C2)cn1 | 967,183,831 | [C][#C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] |
Cc1ccc(N)cc1CN1CCO[C@@H](C)C1 | 2,211,836,545 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
Cc1nc(C)c(C(=O)N2CC[C@H](Nc3ccc(C#N)nn3)C2)o1 | 1,058,857,679 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][Ring1][=C][O][Ring2][Ring1][=Branch1] |
Cn1c(O)cn(C[C@@H]2CCCC(C)(C)O2)c1=O | 2,247,238,518 | [C][N][C][Branch1][C][O][=C][N][Branch1][S][C][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C][Ring1][#C][=O] |
CC(C)CC(=O)N[C@@H]1CN(C(=O)c2c[nH]nc2C(C)C)CC1(C)C | 1,395,323,062 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][#C][Branch1][C][C][C] |
CCC1(CN2C(=O)[C@H](C)N(C)C2=O)CCN(Cc2ccccc2)CC1 | 348,625,845 | [C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] |
CCCc1ccc([C@@]2(O)CCN(Cc3ccccc3)C3(CC3)C2)s1 | 2,300,644,259 | [C][C][C][C][=C][C][=C][Branch2][Ring1][=N][C@@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][S][S][Ring2][Ring1][Branch1] |
NC(=O)CCCCNC1Cc2ccccc2C1 | 230,039,781 | [N][C][=Branch1][C][=O][C][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
COc1ccc2c(c1)C[C@@H](Cn1cnc3c(C)csc3c1=O)O2 | 902,355,603 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=N][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][O][Ring2][Ring1][C] |
CN[C@@H]1CCOCC[C@H]1[C@H]1CCSC1 | 1,956,326,407 | [C][N][C@@H1][C][C][O][C][C][C@H1][Ring1][#Branch1][C@H1][C][C][S][C][Ring1][Branch1] |
CCCN(CCNC(=O)/C=C\c1ccco1)C(=O)Cc1occc1C | 1,721,202,352 | [C][C][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=Ring1][Branch1][C] |
C[C@H](C(=O)O)N(C)C(=O)NCC1C[C@H]2C[C@@H]2C1 | 704,727,020 | [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC1(C)CNC[C@H]1NC(=O)/C=C\c1cccnc1 | 721,892,078 | [C][C][Branch1][C][C][C][N][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1coc(N2CC[C@H](N)C[C@H](C)C2)n1 | 1,958,490,862 | [C][C][=C][O][C][Branch1][S][N][C][C][C@H1][Branch1][C][N][C][C@H1][Branch1][C][C][C][Ring1][=Branch2][=N][Ring1][=C] |
CC[C@@H](F)C(=O)N[C@H](C)CNC(=O)c1ccc(C(F)F)c(F)c1 | 1,428,816,832 | [C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][#Branch2] |
CC(C)[C@](C)([C@@H](C)N)N1CC[C@@H](CO)[C@H](C)C1 | 2,301,952,863 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][N][N][C][C][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch2] |
COc1ccccc1[C@H](N[C@@H]1CCCc2c[nH]nc21)c1nccn1C | 857,846,661 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#C][N][C@@H1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C] |
CO[C@@H]1CC[C@@H](CN(C)C2CC(CCN)C2)C1 | 2,007,745,179 | [C][O][C@@H1][C][C][C@@H1][Branch1][P][C][N][Branch1][C][C][C][C][C][Branch1][Ring2][C][C][N][C][Ring1][#Branch1][C][Ring1][#C] |
C[C@H](CCCNCc1cccc(C(N)=O)c1)NC(=O)/C=C/C(C)(C)C | 1,277,148,908 | [C][C@H1][Branch2][Ring1][Branch1][C][C][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1C[C@@]1(F)CN=c1ccc2c([nH]1)CCOC2 | 2,252,676,233 | [C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][F][C][N][=C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1] |
O=C(CCCN1CCN(c2ccccc2)CC1)Nc1cnn(CCN2CCOCC2)c1 | 600,996,812 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][=N][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=N] |
C[C@@H]1C[C@@]2(CCN1C)N[C@H](C)C(C)(C)CO2 | 1,937,349,098 | [C][C@@H1][C][C@@][Branch1][#Branch1][C][C][N][Ring1][=Branch1][C][N][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=N] |
CCOC(=O)[C@](N)(COCc1cccc(Br)c1)C(C)C | 2,207,995,222 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][C][N][Branch1][#C][C][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][C][C] |
COc1cnc(C(=O)NC/C=C/CNC(=O)c2ncc[nH]2)nc1 | 1,689,322,699 | [C][O][C][=C][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][N][=C][Ring2][Ring1][Branch1] |
CC[C@H](C(=O)NCC1CN(C(=O)c2cocn2)C1)C1CCC(C)CC1 | 1,432,429,874 | [C][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][Ring1][O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] |
CCOCCCCCC(=O)N[C@@]1(C)CCN(C(=O)[C@H]2CC2(C)C)C1 | 1,739,736,013 | [C][C][O][C][C][C][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][Ring1][=N] |
Cc1cnc([C@H](N)[C@]23CCC[C@@H]2OCC3)nc1 | 1,999,603,417 | [C][C][=C][N][=C][Branch1][P][C@H1][Branch1][C][N][C@][C][C][C][C@@H1][Ring1][Branch1][O][C][C][Ring1][Branch2][N][=C][Ring1][S] |
CCNC(=O)CNc1cc(OC)cc(OC)c1 | 20,046,090 | [C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] |
CCCC(=O)NC[C@H]1C[C@@H](NCCOCC)C1 | 1,691,419,575 | [C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][#Branch1][N][C][C][O][C][C][C][Ring1][#Branch2] |
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@@H]4OCCC[C@@H]4C3)cc2)CC1 | 1,333,758,060 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][O] |
NC1CC(CCS(=O)(=O)c2cccs2)C1 | 1,928,888,521 | [N][C][C][C][Branch1][P][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C] |
O=C(COC(=O)c1cccc(C(=O)NC2CC2)c1)c1cccc(F)c1 | 784,262,795 | [O][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CCNC[C@H](C)[C@H](C)OC[C@@H](C)OC | 1,902,074,972 | [C][C][N][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C][C@@H1][Branch1][C][C][O][C] |
COc1cc(Br)ccc1CNC(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1 | 489,985,809 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=C] |
CC(C)(CCF)NC(=O)[C@]1(F)CCCNC1 | 2,243,041,309 | [C][C][Branch1][C][C][Branch1][Ring2][C][C][F][N][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][C][N][C][Ring1][#Branch1] |
CN[C@@H](CN1C[C@H](C)O[C@H](C)C1)[C@@H]1CC1(C)C | 2,024,224,120 | [C][N][C@@H1][Branch1][S][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CCC(CC)(CN)N(C)CCCN(C)C1CC1 | 2,018,151,390 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][N][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1] |
OCC[C@@H](Nc1ccc2cncn2c1)C1CC1 | 2,214,254,264 | [O][C][C][C@@H1][Branch1][#C][N][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1] |
Cc1cc(=O)c(C(=O)N[C@@H](C)CNCCC2CCCCCC2)cn1C | 1,732,999,975 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][=C][N][Ring2][Ring1][#Branch1][C] |
O=C(NCCC1=CCN(C(=O)[C@@H]2CCC2(F)F)CC1)C1CCCC1 | 1,572,688,210 | [O][=C][Branch2][Ring1][N][N][C][C][C][=C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][C][Ring1][=C][C][C][C][C][C][Ring1][Branch1] |
CN[C@@H](C[C@@H]1CCC(C)(C)C1)CN(C(=O)OC(C)(C)C)C1CCC1 | 2,302,714,622 | [C][N][C@@H1][Branch1][#C][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2] |
CO[C@]1(CNC(=O)C(C)(C)C)C[C@H](C(=O)O)C1 | 1,966,733,735 | [C][O][C@][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#C] |
COC[C@@]1(C)C[C@H]1CNC[C@@H]1NC[C@@H]2CC[C@@H]21 | 2,298,465,894 | [C][O][C][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][C][N][C][C@@H1][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1] |
CCN[C@@H](CCCOC)[C@@]1(CF)CCN(C(=O)OC(C)(C)C)C1 | 2,243,282,425 | [C][C][N][C@@H1][Branch1][=Branch1][C][C][C][O][C][C@@][Branch1][Ring1][C][F][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CC[C@@H]1[C@H](N(CC)Cc2ccccc2)CC[C@@]1(NC1CC1)C(N)=O | 2,009,266,120 | [C][C][C@@H1][C@H1][Branch1][#C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@][Ring1][#C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Branch1][C][N][=O] |
Cc1ccccc1[C@H](O)[C@@H]1CNC[C@@H]1C | 695,303,857 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C] |
CN1C(=O)/C(=C\c2cc(Cl)cc(Br)c2O)SC1=S | 6,574,783 | [C][N][C][=Branch1][C][=O][/C][=Branch1][P][=C][\C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][S][C][Ring1][S][=S] |
CC(C)[C@H]1CN(c2nnc(-c3ccc(Cl)nc3)n2CCCC(=O)N(C)C)CCS1 | 1,302,772,098 | [C][C][Branch1][C][C][C@H1][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][Ring1][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][S][Ring2][Ring1][#Branch2] |
CN[C@H](c1nc(OC)cs1)[C@H](C)COC | 1,923,987,133 | [C][N][C@H1][Branch1][N][C][=N][C][Branch1][Ring1][O][C][=C][S][Ring1][#Branch1][C@H1][Branch1][C][C][C][O][C] |
Cc1occc1C(=O)Nc1nc(Cc2nc(C(C)(C)c3ccc(Cl)cc3)no2)cs1 | 575,366,386 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][=C][C][C][=N][C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][#C][=C][S][Ring2][Ring1][Branch1] |
CC[C@@H]1CC[C@@H](C)N(C(=O)[C@@H](CCN)OC)C1 | 401,209,355 | [C][C][C@@H1][C][C][C@@H1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][Branch1][Ring2][C][C][N][O][C][C][Ring1][#C] |
CCn1nc(C)cc1CO[C@H]1CCC12CNC2 | 2,009,519,933 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][O][C@H1][C][C][C][Ring1][Ring2][C][N][C][Ring1][Ring2] |
COc1cc(F)ccc1CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c(C)noc1C)C2 | 1,802,177,610 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][P] |
COC[C@H](N)CN1CCC[C@@H]1COC(C)(C)C | 1,996,852,694 | [C][O][C][C@H1][Branch1][C][N][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C] |
Fc1cccc([C@H]2C[C@@H]2c2nc(-c3nccc4ccccc34)no2)c1F | 525,237,632 | [F][C][=C][C][=C][C][Branch2][Ring1][=N][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring1][#C][=C][Ring2][Ring1][Branch2][F] |
COc1nccc(C)c1-c1cc(=N)[nH]cn1 | 1,903,105,255 | [C][O][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=N][NH1][C][=N][Ring1][#Branch1] |
COCc1nc(C(=O)N(C)CCNC(=O)CC(N)=O)cs1 | 1,758,920,103 | [C][O][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][=C][S][Ring2][Ring1][C] |
C[C@H]1[C@@H](O)CCN1c1nnc(F)c2ccccc12 | 2,316,146,474 | [C][C@H1][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] |
C[C@@H](CNC(=O)C(=O)NCC1([C@H]2CCCCO2)CCC1)C(C)(C)C | 1,119,548,942 | [C][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)NC(=O)CCN[C@@H]1CCCC[C@H]1N | 1,943,878,285 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N] |
Cc1nc(N(C)C2CCC3(CC2)OCCO3)ncc1Br | 396,721,854 | [C][C][=N][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][C][Br] |
CC[C@@H](N)CN1CCC[C@@H]1CCC(=O)O | 1,975,331,119 | [C][C][C@@H1][Branch1][C][N][C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][=Branch1][C][=O][O] |
C[C@H](C(=O)NCCN(C)C(=O)c1conc1C1CCCC1)C1CC1 | 1,429,209,016 | [C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCn1cnc(CNS(=O)(=O)CCN2CCNCC2)c1 | 2,144,314,125 | [C][C][N][C][=N][C][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] |
CC(=O)N[C@@H]1CCNc2ccc(I)c(C)c21 | 383,431,068 | [C][C][=Branch1][C][=O][N][C@@H1][C][C][N][C][=C][C][=C][Branch1][C][I][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][N] |
CNC[C@@H](C)C(=O)NC1C2(CCC2)C12CCC2 | 2,024,448,133 | [C][N][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
CO[C@H]1CCCN([C@@](C)(CN)CSC)CC1 | 1,936,154,663 | [C][O][C@H1][C][C][C][N][Branch1][N][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][S][C][C][C][Ring1][=C] |
Cc1nc(NC2(CN(C)C)CC2)ccc1CO | 1,996,043,038 | [C][C][=N][C][Branch1][#C][N][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=C][C][O] |
CN(C[C@]1(C)CC[C@H]1CO)[C@H]1C[C@H]2CC[C@H]1O2 | 2,215,195,796 | [C][N][Branch1][=N][C][C@][Branch1][C][C][C][C][C@H1][Ring1][Branch1][C][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
COC(=O)[C@H](OC(=O)[C@H]1C[C@]1(C)Br)c1ccc(F)cc1 | 860,113,280 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#C][O][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][Br][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CN(C)c1ncc(C=NNc2ccc(S(C)(=O)=O)cc2)n1C | 811,638,010 | [C][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=N][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][Ring2][Ring1][C][C] |
C[C@@H](NC1CCC(NC(=O)c2cnco2)CC1)C(=O)NC(N)=O | 1,402,823,315 | [C][C@@H1][Branch2][Ring1][Branch2][N][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] |
CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](C)c1c(C)nn(CC(F)(F)F)c1C | 580,170,617 | [C][C][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][O][C] |
CCn1cncc1[C@@]1(N)C[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1 | 2,054,140,542 | [C][C][N][C][=N][C][=C][Ring1][Branch1][C@@][Branch1][C][N][C][C@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O] |
CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](N[C@H]2CCN[C@@H]2C2CC2)C1 | 2,014,662,173 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][=C][N][C@H1][C][C][N][C@@H1][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][#C] |
C=CCC1(C(=O)N2CCC[C@]3(CNC(=O)C3)C2)CCOCC1 | 563,000,449 | [C][=C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring1][O][C][C][O][C][C][Ring2][Ring1][Ring1] |
O=C([C@@H]1Cc2ccc(F)cc21)N1CC[C@H](NCC(F)(F)C(F)F)C1 | 1,317,062,456 | [O][=C][Branch1][S][C@@H1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=Branch2][N][C][C][C@H1][Branch1][#C][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Ring1][=N] |
CC1CC(CO)(CNC(=O)[C@@H]2C[C@@H]2C(C)C)C1 | 2,022,349,518 | [C][C][C][C][Branch1][Ring1][C][O][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][C][C][C][Ring1][S] |
CO[C@H]1C[C@H](N2CC3(CSC3)C2)C[C@H]1OC | 1,987,433,071 | [C][O][C@H1][C][C@H1][Branch1][=C][N][C][C][Branch1][=Branch1][C][S][C][Ring1][Ring2][C][Ring1][#Branch1][C][C@H1][Ring1][N][O][C] |
CSCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2c1ncc(C#N)cc1F | 1,092,945,175 | [C][S][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F] |
CN(CC(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1 | 434,105,524 | [C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][Cl][=C][Ring1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
Cc1cc(Cl)c(C(=O)NS(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C | 792,085,230 | [C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch2][C] |
CCN[C@@H]1CCC[C@H](OC[C@@H](C)N(C)C)C1 | 1,982,817,903 | [C][C][N][C@@H1][C][C][C][C@H1][Branch1][N][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N] |
CO[C@@H](COC(=O)[C@H]1CCCCN1Cc1ccccn1)C1CCC1 | 849,762,552 | [C][O][C@@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
CCC[C@@H](C)C(=O)N1Cc2cc(O)nnc2C1 | 2,003,031,014 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][O][=N][N][=C][Ring1][#Branch1][C][Ring1][#Branch2] |