smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1ccc([C@@H]2C[C@H]2C(=O)NC[C@@H]2CC[C@@]3(CO[C@@H](C)C3)O2)cc1 | 894,620,933 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@][Branch1][#Branch2][C][O][C@@H1][Branch1][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] |
C[C@H](CNc1ccnc(NN)n1)c1ccccc1 | 127,113,519 | [C][C@H1][Branch1][#C][C][N][C][=C][C][=N][C][Branch1][Ring1][N][N][=N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H]1OC2(C)CC1(CNCCc1cnn(C)c1)C2 | 2,038,983,654 | [C][C@H1][O][C][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][#C][C][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#C] |
CCC1(NCCc2cccs2)CCN(C(=O)[C@H](C)COC)CC1 | 1,393,661,141 | [C][C][C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][O][C][C][C][Ring2][Ring1][Branch1] |
CN(C[C@@H]1[C@H]2CN[C@H]1C2)C[C@@H]1CC12CC2 | 1,960,448,782 | [C][N][Branch1][N][C][C@@H1][C@H1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch1][C][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
CCCNC[C@H](O)CN1CC(F)(F)C[C@H]1C | 1,981,223,920 | [C][C][C][N][C][C@H1][Branch1][C][O][C][N][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C] |
C[C@H](O)C[C@H](C)NCCC[C@H]1CCCO1 | 252,747,206 | [C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][C][N][C][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
C[C@]1(CO)CC[C@H]1CN1CCn2ccnc2C1 | 2,026,742,014 | [C][C@][Branch1][Ring1][C][O][C][C][C@H1][Ring1][=Branch1][C][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
CCOCCCN[C@H](C)[C@@H](C)NC(=O)c1ccc2c(c1)C(C)(C)CO2 | 1,505,652,864 | [C][C][O][C][C][C][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][Branch2] |
N#Cc1ccc(S(=O)(=O)N2CCC(F)(C#N)CC2)cc1F | 489,890,722 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][Ring1][C][#N][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][F] |
COc1ccnc(CNC[C@H](NC(=O)C[C@H]2CC=CCC2)C2CC2)c1 | 1,699,590,047 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
Cc1cc(S(C)(=O)=O)cc(NC(=O)c2sc(-c3cccc(Cl)c3)nc2C)c1C | 484,853,654 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][=C][Ring2][Ring1][#Branch2][C] |
CNCC[C@H](C)N(C)c1[nH]c(=N)ccc1Cl | 2,212,778,420 | [C][N][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][NH1][C][=Branch1][C][=N][C][=C][C][=Ring1][#Branch1][Cl] |
Cc1ccccc1C[C@H](C)C(=O)N[C@@H](C)CCNCc1nccn1C | 1,732,759,688 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][C][=N][C][=C][N][Ring1][Branch1][C] |
C[C@@H]1N(C)CC[C@@]1(O)[C@@H](N)CCCC(C)(C)C | 1,924,325,442 | [C][C@@H1][N][Branch1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
COc1cc(C=O)cc(OC)c1OS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1 | 771,161,009 | [C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][N] |
COc1nccc(C)c1-n1nc(C(F)F)c(CN)c1Br | 2,080,358,904 | [C][O][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][Ring1][C][N][=C][Ring1][#Branch2][Br] |
CO[C@@H]1CCCN(c2nnc(-c3cc(Br)cn3C)n2C[C@@H]2CCCOC2)C1 | 1,769,048,707 | [C][O][C@@H1][C][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][N][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][N][Ring1][N][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
Cc1c(Br)cccc1C(=O)c1cc(C(F)F)cs1 | 2,043,122,512 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][S][Ring1][Branch2] |
O=C(NC[C@H]1CCCN(C(=O)C#CC2CC2)C1)c1cc(F)c[nH]1 | 975,404,788 | [O][=C][Branch2][Ring1][Branch2][N][C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1] |
Cn1c(C[C@@H]2CN(C3CC3)C[C@H]2Br)nc2ccccc21 | 2,156,956,842 | [C][N][C][Branch1][P][C][C@@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C@H1][Ring1][Branch2][Br][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] |
O=C(O)C(F)(F)COC[C@@H]1CCCCO1 | 1,927,816,260 | [O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CC[C@@H]1N=C(Cc2cc(F)cc(F)c2)NC1=O | 233,952,401 | [C][C][C@@H1][N][=C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][Ring1][=C][=O] |
CC(C)[C@H](N)CCNc1ncnc2[nH]ccc12 | 663,276,400 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][N][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] |
Cc1nnc([C@@H](C)N2CC([C@@H](C)NC(=O)CCCC3CC3)C2)s1 | 1,448,317,530 | [C][C][=N][N][=C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][N][C][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring1][C][Ring1][#C][S][Ring2][Ring1][=Branch1] |
OC[C@H](O)[C@H]1CCN1C[C@H]1CCCCC1(F)F | 2,249,543,808 | [O][C][C@H1][Branch1][C][O][C@H1][C][C][N][Ring1][Ring2][C][C@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][F][F] |
CCC(C)(CC)[C@H](NC)[C@]1(NC(=O)OC(C)(C)C)CCCC1(C)C | 1,944,527,646 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C@H1][Branch1][Ring1][N][C][C@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=N][Branch1][C][C][C] |
CN[C@H](c1sncc1Br)[C@@H]1C[C@H]2CCCCCC[C@@H]21 | 2,109,846,670 | [C][N][C@H1][Branch1][=Branch2][C][S][N][=C][C][=Ring1][Branch1][Br][C@@H1][C][C@H1][C][C][C][C][C][C][C@@H1][Ring1][Branch2][Ring1][#Branch2] |
N[C@H]1C[C@H]1COCC1C[C@H]2COC[C@H](C1)C2 | 1,995,148,396 | [N][C@H1][C][C@H1][Ring1][Ring1][C][O][C][C][C][C@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1] |
Cc1cc(C)cc(CC(=O)NCCCNC(=O)[C@H]2C[C@H]2C(C)C)c1 | 1,758,226,250 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] |
CCC[C@H]1CNCC[C@@H]1N(C)[C@@H](CO)C(C)C | 2,302,497,873 | [C][C][C][C@H1][C][N][C][C][C@@H1][Ring1][=Branch1][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][C][C] |
N#Cc1c[nH]c(C(=O)N2CCC(NCc3nccs3)CC2)c1 | 990,788,670 | [N][#C][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2] |
Cc1nc(CNC[C@@]2(C)CCN(C(=O)C3(C)CC=CC3)C2)oc1C | 1,484,111,197 | [C][C][N][=C][Branch2][Ring1][=C][C][N][C][C@@][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][=C][O][C][=Ring2][Ring1][=Branch1][C] |
Cc1cccc(C(=O)N(C)CCOCCNC(=O)C(C)C)c1Cl | 1,287,388,200 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][Cl] |
CCCc1nc([C@H](CN(CCN(C)C)C(=O)OC(C)(C)C)NC)c(Br)[nH]1 | 2,087,660,877 | [C][C][C][C][=N][C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=C][Branch1][C][Br][NH1][Ring2][Ring1][#Branch1] |
CC(C)(C)OC(=O)NC[C@H](C1CC1)n1cc(C(=O)O)c(C(F)F)n1 | 1,944,408,734 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][O] |
CCCC[C@H](C(=O)O)N1C[C@H]2CC[C@@]2(CO)C1 | 2,021,540,746 | [C][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C@H1][C][C][C@@][Ring1][Ring2][Branch1][Ring1][C][O][C][Ring1][=Branch2] |
NC1CC2(C1)CC(N[C@@H](CCO)C1CC1)C2 | 1,983,297,875 | [N][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch1][=N][N][C@@H1][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][C][Ring1][=N] |
COc1ccnc(C(=O)N2CCOC[C@]3(CN(C(=O)COc4ccccc4)CCO3)C2)c1 | 1,834,952,717 | [C][O][C][=C][C][=N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C] |
CCNc1ccc(C(=O)N[C@@H]2C[C@H]2COC)cc1 | 2,054,043,974 | [C][C][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][O][C][C][=C][Ring1][#C] |
CO[C@@H]1[C@H](O)C[C@H]1Nc1cc2ccccc2o1 | 2,249,812,205 | [C][O][C@@H1][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
C1=C(CN[C@H]2CC[C@]23CCCO3)COCC1 | 1,974,348,674 | [C][=C][Branch1][#C][C][N][C@H1][C][C][C@][Ring1][Ring2][C][C][C][O][Ring1][Branch1][C][O][C][C][Ring1][S] |
CNC(=O)CN[C@H](C)CNC(=O)c1ccn(C2CCOCC2)n1 | 1,480,461,021 | [C][N][C][=Branch1][C][=O][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][=Ring1][O] |
CC(C)O[C@@H]1C[C@H](NC(=O)NC[C@@H]2COc3ccccc3O2)C1(C)C | 361,607,126 | [C][C][Branch1][C][C][O][C@@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Ring1][Branch1][C][C][C] |
CC(C)n1ncc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)c1-c1ccccc1 | 488,546,330 | [C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(CCCN(C)C(=O)c1cncc2[nH]ccc12)Cc1cncs1 | 1,502,351,894 | [C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][=C][N][=C][S][Ring1][Branch1] |
C[C@]1(C(=O)N2CC[C@@H]3[C@@H](N)C[C@H]3C2)CC1(F)F | 2,213,032,114 | [C][C@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@@H1][C@@H1][Branch1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring1][=C][Branch1][C][F][F] |
C[C@@H]1CN(C(=O)C[C@H]2CCC(=O)N2C)CCN1S(C)(=O)=O | 618,674,225 | [C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][N][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@H]1C[C@]2(O)c1cncn1C(F)F | 2,248,736,437 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@][Ring1][Branch1][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][F][F] |
C[C@@H](CN(C)C(=O)C(C)(C)c1ccc(Cl)cc1)NC(=O)C(F)F | 1,412,669,665 | [C][C@@H1][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][F] |
CC1(C)[C@@H](c2ccccc2)CCN1C(=O)c1cc(O)nc2c(Br)cccc12 | 1,557,072,328 | [C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][N][Ring1][#Branch1] |
CCC/C=C/CCN[C@@H]1CCN(C(=O)c2nccnc2N)C[C@@H]1CC | 1,699,600,360 | [C][C][C][/C][=C][/C][C][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C@@H1][Ring1][#C][C][C] |
CC1CC(CN2CCC[C@H]2Cn2cncn2)C1 | 929,576,288 | [C][C][C][C][Branch1][P][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][S] |
CNC[C@H](C)C(=O)N(C)[C@H]1CC[C@@H]1C1CCC1 | 2,017,018,292 | [C][N][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C@@H1][Ring1][Ring2][C][C][C][C][Ring1][Ring2] |
O=C(c1csc(C2CC2)n1)N1CCN(S(=O)(=O)F)CC1 | 1,974,001,166 | [O][=C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][F][C][C][Ring1][#Branch2] |
O=C(c1ccc2c(c1Br)CCO2)[C@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 | 2,358,812,717 | [O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][C][C][O][Ring1][#Branch1][C@H1][C][C@@H1][O][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
CCCOCCCN[C@@H]1C[C@@H]2OCC[C@H]21 | 1,928,341,136 | [C][C][C][O][C][C][C][N][C@@H1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
CN[C@@H](C)CCOCCC(OC)OC | 1,917,028,114 | [C][N][C@@H1][Branch1][C][C][C][C][O][C][C][C][Branch1][Ring1][O][C][O][C] |
CC[C@]12C[C@H]1CN(CCCC[C@@](C)(N)CO)C2 | 1,906,724,816 | [C][C][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][=C][C][C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][O][C][Ring1][#C] |
CN1CCC[C@](CN)(N(C)CCC2(C)CC2)C1 | 2,009,603,269 | [C][N][C][C][C][C@][Branch1][Ring1][C][N][Branch1][#C][N][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][S] |
CCOCc1cccc(NC(=O)C(=O)NCc2ccc(Cl)cn2)c1 | 180,782,960 | [C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] |
O=C(Nc1ccc(-c2cc(O)n[nH]2)cc1)c1nccc2cccnc12 | 1,540,729,401 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][=C][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][=C][Ring1][N][C][=N][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] |
C=C[C@@](C)(O)CC(=O)N[C@@H]1CN(CCOCC2CC2)C[C@H]1OC | 1,212,194,407 | [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][N][O][C] |
CC(C)(C)OC(=O)NC[C@H]1CN(CCC(=O)O)C[C@@H]1c1ccccc1 | 2,065,731,749 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCCN1CC[C@H](N)[C@@]12C[C@H]1CC[C@H]2C1 | 712,008,272 | [C][O][C][C][N][C][C][C@H1][Branch1][C][N][C@@][Ring1][=Branch1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
Cc1cc(CN2CCC[C@@H](NC(=O)[C@H](C)C(F)(F)F)CC2)no1 | 1,393,595,421 | [C][C][=C][C][Branch2][Ring1][#C][C][N][C][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1] |
N#Cc1c[nH]ccc1=NC[C@@H]1CCCN1C(=O)c1ccc2nnnn2c1 | 1,064,975,064 | [N][#C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][=Ring1][=Branch2] |
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1C | 1,862,409,870 | [C][O][C][=C][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C][=C][Ring2][Ring2][C][C] |
Cc1ncccc1C(=O)NC[C@H](C)N(C)c1cncc(C#N)n1 | 1,113,687,130 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
C[C@H](N)CCCc1nc(CP(C)(C)=O)no1 | 1,990,226,007 | [C][C@H1][Branch1][C][N][C][C][C][C][=N][C][Branch1][#Branch2][C][P][Branch1][C][C][Branch1][C][C][=O][=N][O][Ring1][#Branch2] |
c1ccc(C2(c3nc[nH]n3)CCNCC2)cc1 | 42,326,681 | [C][=C][C][=C][Branch2][Ring1][C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][C][N][C][C][Ring1][O][C][=C][Ring1][P] |
O=C(NC1(CCO)CN(C[C@@H]2C[C@H]3CC[C@H]2C3)C1)C1CCC=CCC1 | 1,282,546,165 | [O][=C][Branch2][Ring1][O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][=N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][#C][C][C][C][C][=C][C][C][Ring1][#Branch1] |
CCCN(C(=O)c1nc[nH]n1)[C@@H]1CCN(Cc2nnnn2C)C1 | 1,366,823,162 | [C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C@@H1][C][C][N][Branch1][#Branch2][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][N] |
NN[C@H](Cc1ccccn1)[C@@H]1C[C@@H]1C1CC1 | 699,143,536 | [N][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
COC[C@]1(C(=O)N2CCOc3ccc(OC)cc3C2)CCCCN1C(=O)OC(C)(C)C | 1,641,209,512 | [C][O][C][C@][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][=N][C][C][C][C][N][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COCC1(C(=O)NCCCN(C)CC(=O)NC(N)=O)CC1 | 1,265,889,916 | [C][O][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][C][Ring2][Ring1][C] |
CN[C@H](C)c1cnc(N2CCOCC2)s1 | 54,900,076 | [C][N][C@H1][Branch1][C][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][O] |
C[C@H](NC(=O)C(=O)Nc1cccc(N2CCOCC2)c1)c1ccc(OCC2CC2)c(F)c1 | 531,586,234 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][Branch1][C][F][=C][Ring1][N] |
C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)CN(Cc1ccccc1)C(=O)C(F)(F)F)CC2 | 1,825,022,300 | [C][#C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch2] |
Cc1ccccc1OCC(=O)NC1CC(N(C)C(=O)[C@@H](C)C(C)C)C1 | 1,488,598,304 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][=N] |
CC(C)(C)OC(=O)N[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2[C@H](O)c1cnn2c1CCCC2 | 2,050,076,937 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][Ring2][C@H1][Branch1][C][O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
O=C(Nc1cnn(-c2ccccc2)n1)C(=O)N[C@H](Cn1ccccc1=O)c1ccccc1 | 800,666,794 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCn1nc(C)c(N)c1N1C[C@H]2CCC[C@@]2(NC(=O)OC(C)(C)C)C1 | 2,077,386,733 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][#Branch1][N][C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
COc1cc([C@@H](O)c2nc(C)ns2)sn1 | 1,959,668,626 | [C][O][C][C][=C][Branch1][#C][C@@H1][Branch1][C][O][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][S][N][=Ring1][=N] |
Cc1nc2ncnn2c(NC[C@H]2CCN2C2CCCCCC2)c1C | 1,364,232,221 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch2][Ring1][C][N][C][C@H1][C][C][N][Ring1][Ring2][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1][C] |
C[C@]1(CCO)CCN1c1cccc(C(=O)O)n1 | 2,025,226,546 | [C][C@][Branch1][Ring2][C][C][O][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2] |
CO[C@@H](C)C(=O)N[C@H](CNC(=O)C1CCCCCC1)C(C)(C)C | 1,383,218,978 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCc1nc(NN)cc(OCC2(F)CC2)n1 | 2,211,058,332 | [C][C][C][=N][C][Branch1][Ring1][N][N][=C][C][Branch1][O][O][C][C][Branch1][C][F][C][C][Ring1][Ring2][=N][Ring1][=C] |
CCC1(C(=O)O)CN(C(=O)N(C)[C@@H]2CC[C@H]2OCc2ccccc2)C1 | 2,038,791,475 | [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C@H1][Ring1][Ring2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
CCn1nc(CN[C@@H]2CCNC[C@H]2C)cc1C | 2,013,190,226 | [C][C][N][N][=C][Branch1][N][C][N][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][C][=C][Ring1][=C][C] |
CCc1ncncc1C(=O)N[C@H](C)CN(C)c1cncc(C#N)n1 | 1,108,976,977 | [C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
C[S@@](=O)CCCCN[C@@H]1CCN(C(=O)OC(C)(C)C)CC12CC2 | 1,986,941,761 | [C][S@@][=Branch1][C][=O][C][C][C][C][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][Ring1][Ring1] |
CCc1onc(C)c1CNS(=O)(=O)[C@@H]1CCc2ccccc2C1 | 922,033,705 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CC(C)(C)c1csc(C2CCN(C[C@@H](O)C3(O)CCC3)CC2)n1 | 929,445,725 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][C@@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] |
CC(C)(C)OC(=O)N[C@@H]1CCO[C@H]([C@@H](O)CCC2CCOCC2)C1 | 2,018,548,575 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@H1][Branch1][#C][C@@H1][Branch1][C][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S] |
Cc1cc(C)c(NC(=O)[C@H](C)Nc2cccc(COCCc3ccccc3)c2)c(Cl)c1 | 65,012,622 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][C][Branch1][=N][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][Branch1][C][Cl][=C][Ring2][Ring1][=C] |
OCCNCCCN[C@H]1CCC2(CCC2)C1 | 1,902,590,666 | [O][C][C][N][C][C][C][N][C@H1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
COCc1ncc([C@](C)(N)C(F)(F)F)n1C | 1,900,681,557 | [C][O][C][C][=N][C][=C][Branch1][S][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][N][C] |
CC(C)CCO[C@H](C)C(=O)N[C@H](C)[C@@H](C)CO | 305,185,114 | [C][C][Branch1][C][C][C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][O] |
CCCCC[C@@H](C)CC(=O)N[C@H]1CCCN(Cc2cn(C)nn2)C1 | 1,660,844,516 | [C][C][C][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][Ring1][=N] |