smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)=CCN[C@H]1CN(C(=O)CCCN(C)C)CC[C@@H]1C(F)(F)F | 1,571,652,358 | [C][C][Branch1][C][C][=C][C][N][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][C][C][C@@H1][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] |
N#Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)[C@H]3COCCO3)CC2)c[nH]1 | 943,633,343 | [N][#C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][O][C][C][O][Ring1][=Branch1][C][C][Ring1][#C][=C][NH1][Ring2][Ring1][#Branch1] |
CC1CC(CN)(Nc2ncc(Cl)cn2)C1 | 1,959,697,415 | [C][C][C][C][Branch1][Ring1][C][N][Branch1][=N][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring1][=C] |
COCC[C@@H](COC)NC/C(C)=C\Cl | 379,602,212 | [C][O][C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][/C][Branch1][C][C][=C][\Cl] |
C[C@@H]1SCC[C@@H]1NCCc1ccno1 | 1,886,793,330 | [C][C@@H1][S][C][C][C@@H1][Ring1][Branch1][N][C][C][C][=C][C][=N][O][Ring1][Branch1] |
C[C@H](CC[S@](C)=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C1CC1 | 1,987,788,727 | [C][C@H1][Branch1][Branch2][C][C][S@][Branch1][C][C][=O][N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][N][C][C][C][Ring1][Ring1] |
CCSc1cccnc1C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C2CCCCC2)CC1 | 1,829,866,794 | [C][C][S][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] |
CS[C@H](C)CC(=O)N[C@@H]1CCCN(CCOCC2CC2)CC1 | 1,733,760,078 | [C][S][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C] |
C[C@@H]1CN(c2nccnc2C#N)C[C@H]1NC(=O)c1ccns1 | 1,042,239,905 | [C][C@@H1][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C@H1][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1] |
C[C@@]1(CN2CCO[C@@]3(CCOC3)C2)CC1(F)F | 2,002,822,244 | [C][C@@][Branch2][Ring1][C][C][N][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][Ring1][=C][Branch1][C][F][F] |
CC(C)(C)OC(=O)NC12COC([C@H](O)CC3CC(F)(F)C3)(C1)C2 | 2,243,099,760 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
CC(C)=C(C)CC(=O)N1C[C@@H]2CCC[C@H](NCc3cnon3)[C@H]2C1 | 1,278,488,732 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][#Branch2][N][C][C][C][=N][O][N][=Ring1][Branch1][C@H1][Ring1][=N][C][Ring1][S] |
CC(C)n1ccnc1CNC[C@H](O)C(F)F | 692,949,119 | [C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C@H1][Branch1][C][O][C][Branch1][C][F][F] |
C[C@H](NC(=O)C[C@@H]1CCC[C@@H]2C[C@H]12)c1cc(Br)cs1 | 1,875,884,155 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
CN(C[C@H]1C=C[C@H]1CO)C[C@]12C[C@](C)(CO1)C2 | 2,026,692,650 | [C][N][Branch1][#Branch2][C][C@H1][C][=C][C@H1][Ring1][Ring2][C][O][C][C@][C][C@][Branch1][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
CC(C)(C)OCC1CN([C@H]2CCNC[C@@H]2F)C1 | 2,001,334,881 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][N][Branch1][#Branch2][C@H1][C][C][N][C][C@@H1][Ring1][=Branch1][F][C][Ring1][O] |
CC(C)C1(CO[C@@H]2CNC3(CCC3)C2)COC1 | 2,021,365,935 | [C][C][Branch1][C][C][C][Branch1][P][C][O][C@@H1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][C][O][C][Ring1][=C] |
CN[C@H]1CC(=O)N(c2cccc(F)c2)C1 | 77,301,480 | [C][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N] |
C[C@@H](CBr)CNC(=O)c1ccc(Br)cn1 | 124,089,124 | [C][C@@H1][Branch1][Ring1][C][Br][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
C1=CCC2(CN(C[C@@]34CCC[C@H]3CCO4)C2)OC1 | 2,035,435,645 | [C][=C][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][C][O][Ring1][Branch2][C][Ring1][=N][O][C][Ring2][Ring1][C] |
O=C(NCCCCCCNC(=O)[C@H]1CC[C@@H](F)C1)c1ccncc1 | 1,703,424,306 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] |
COc1ccc(F)c(C(=O)[C@@H]2COCCN2)c1 | 2,024,031,329 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][=C][Ring1][#C] |
Cc1nc([C@@H]2C[C@]23CCCOC3)oc1C(=O)O | 2,021,123,366 | [C][C][N][=C][Branch1][=N][C@@H1][C][C@][Ring1][Ring1][C][C][C][O][C][Ring1][=Branch1][O][C][=Ring1][=N][C][=Branch1][C][=O][O] |
Cc1ccc(Br)c(F)c1C(C)(C)CCNC(C)(C)C | 721,269,819 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][C][N][C][Branch1][C][C][Branch1][C][C][C] |
COCc1ccccc1C(=O)N(C)[C@@H](C)CNC(=O)[C@]1(C)C=CCC1 | 1,701,223,837 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1] |
CCn1cccc1C(=O)N[C@H](C)[C@@H](C)NCc1ccc(Cl)nc1 | 1,282,228,905 | [C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1] |
CNCC[C@@H]1CCCCN1c1nc(Br)ccc1OC | 2,119,591,494 | [C][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C] |
COc1ccnc(N(C)[C@H]2CCCC[C@H]2O)n1 | 1,614,747,083 | [C][O][C][=C][C][=N][C][Branch1][=C][N][Branch1][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][=N][Ring1][#C] |
CCC[C@H](C[C@H](N)c1cc2cccc(C)c2o1)NC(=O)OC(C)(C)C | 407,370,770 | [C][C][C][C@H1][Branch2][Ring1][=Branch1][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CS[C@H](C)Cn1c(CN2CCCC2=O)nnc1N1CCCN(Cc2cnn(C)c2)CC1 | 1,771,394,295 | [C][S][C@H1][Branch1][C][C][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C] |
CC/C=C/Cn1c(-c2cccc(C)n2)nnc1N(C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1 | 1,694,986,407 | [C][C][/C][=C][/C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=N][N][=C][Ring1][N][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
CN[C@H](C)CNc1cncc(Cl)n1 | 306,370,531 | [C][N][C@H1][Branch1][C][C][C][N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1] |
CC#CCN1CCCCC[C@@H]1CNC(=O)c1cc(OCC)n[nH]1 | 968,909,462 | [C][C][#C][C][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring2][O][C][C][=N][NH1][Ring1][Branch2] |
CCCNCc1nnnn1C1(C)CC(C)(C)C1 | 1,942,078,703 | [C][C][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
CC[C@H](CNC(=O)C1CCOCC1)Nc1nc(C)cc(C#N)n1 | 1,102,959,909 | [C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][=Branch2] |
Cc1cnc(CNc2cnc3c(n2)CCC3)cn1 | 2,028,957,680 | [C][C][=C][N][=C][Branch2][Ring1][C][C][N][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=N][Ring1][P] |
Cc1cccc([C@@H]2CNC(=O)CO2)c1C | 386,125,739 | [C][C][=C][C][=C][C][Branch1][N][C@@H1][C][N][C][=Branch1][C][=O][C][O][Ring1][#Branch1][=C][Ring1][=N][C] |
CC(C)[C@@H]1CN([C@H](CN)[C@@H]2CC2(F)F)CCN1Cc1ccccc1 | 2,214,406,172 | [C][C][Branch1][C][C][C@@H1][C][N][Branch1][#C][C@H1][Branch1][Ring1][C][N][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)CCN[C@@H]1C[C@@H](C)N(C(=O)Cc2c[nH]c3ncccc23)C1 | 1,394,686,829 | [C][C][Branch1][C][C][C][C][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] |
COCC(=O)Nc1cccc(CNC(=O)Nc2ccc(NS(C)(=O)=O)cc2OC)c1 | 533,181,419 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][O][C][=C][Ring2][Ring1][Branch2] |
CC(C)c1nsc([C@H](N)[C@@]23COC[C@H]2C3)n1 | 1,978,087,967 | [C][C][Branch1][C][C][C][=N][S][C][Branch1][#C][C@H1][Branch1][C][N][C@@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][=N][Ring1][=N] |
OCc1cc(CNC[C@@H]2[C@H]3CCCCC[C@H]32)[nH]n1 | 2,056,561,966 | [O][C][C][C][=C][Branch1][S][C][N][C][C@@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2][NH1][N][=Ring1][S] |
C[C@H]1[C@@H](C)[C@@H]1C(=O)N1[C@H](C)CCC[C@@H]1CN | 1,977,219,418 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][N] |
CC(=O)N1CC[C@H](CN(C)c2nnc(-c3cccn3C)n2C[C@@H](C)N(C)c2ccccc2)C1 | 1,508,189,351 | [C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring2][Branch2][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][N][Ring1][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C] |
C[C@@H]1CC2(CCC2)CN1C(=O)Nc1ccc(Br)cc1-c1nc(C2CC2)no1 | 433,513,766 | [C][C@@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] |
C[C@H]1CN(C(=O)CC(C)(F)F)C[C@@H](C)N1C(=O)CC(C)(F)F | 584,033,208 | [C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][F][F][C][C@@H1][Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][F][F] |
CN(Cc1ncno1)c1cc([N+](=O)[O-])ccc1CBr | 2,120,386,224 | [C][N][Branch1][=Branch2][C][C][=N][C][=N][O][Ring1][Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][Br] |
COC[C@@](CN)(C(C)C)N1CCCOC[C@@H]1C | 399,273,562 | [C][O][C][C@@][Branch1][Ring1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][O][C][C@@H1][Ring1][#Branch1][C] |
CCOC(=O)[C@H](O)CSC[C@@H](C)CC | 393,661,408 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][S][C][C@@H1][Branch1][C][C][C][C] |
C[C@@H]1N[C@@H](C)N(CC2(F)CCCC2)C1=O | 1,957,470,161 | [C][C@@H1][N][C@@H1][Branch1][C][C][N][Branch1][N][C][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=O] |
CN[C@H](c1ccc(OC)cc1)[C@H](O)c1cocn1 | 2,048,899,070 | [C][N][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][=C][O][C][=N][Ring1][Branch1] |
CCC[C@@H]1[C@@H](C)CCCN1C(=O)C(=O)Nc1cccc(N(C)C)n1 | 124,345,556 | [C][C][C][C@@H1][C@@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2] |
O=C(O)[C@]12CC[C@H]1CN(CCOC(F)F)C2 | 1,938,372,722 | [O][=C][Branch1][C][O][C@][C][C][C@H1][Ring1][Ring2][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][F][F][C][Ring1][=N] |
NS(=O)(=O)c1ccc(CCC(=O)NCc2cccc(CN3C(=O)CSC3=O)c2)cc1 | 765,156,101 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][=O][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2] |
Cc1c[nH]nc1[C@H]1CNC(=O)C12CCC2 | 536,953,283 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
CCc1c(N)ncnc1N(CC(C)C)C1CNC1 | 2,053,649,492 | [C][C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][C][Ring1][Ring2] |
Cc1cccc(CNC[C@H]2CN(C(=O)C3(CN(C)C)CC3)C[C@H]2C)c1 | 1,407,540,980 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C@H1][Ring1][=C][C][=C][Ring2][Ring1][Branch2] |
COC1CC2(C1)CC(N(C)CC1CNC1)C2 | 2,244,383,023 | [C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch1][N][N][Branch1][C][C][C][C][C][N][C][Ring1][Ring2][C][Ring1][N] |
Cc1cc2c(CC(=O)N3CCNC(=O)[C@@H]3C(C)C)csc2s1 | 1,412,500,128 | [C][C][=C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][Branch1][C][C][C][=C][S][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1] |
CS[C@H]1C[C@@H](CN2CC(=O)N(C)[C@H](C)C2)C1 | 1,899,754,063 | [C][S][C@H1][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][=C] |
COc1cccc(N[C@]23CCCNC[C@@H]2C3)c1N | 2,071,584,032 | [C][O][C][=C][C][=C][C][Branch1][=C][N][C@][C][C][C][N][C][C@@H1][Ring1][#Branch1][C][Ring1][Branch2][=C][Ring1][#C][N] |
Cc1cccc(NC(=O)Cn2ccnc2CO)c1 | 60,280,947 | [C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][O][=C][Ring1][P] |
C=CCOCCCC(=O)N1CCN(CC2CC(OCC)C2)CC1 | 1,112,756,165 | [C][=C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][C][C][Branch1][Ring2][O][C][C][C][Ring1][#Branch1][C][C][Ring1][=C] |
CC[C@H](C)C(=O)NC[C@@H]1CN(Cc2cccc(F)c2Cl)CCO1 | 1,444,442,183 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][C][O][Ring1][#C] |
CCN1CCC(NC[C@@H]2CC[C@H]2OC)CC1 | 1,898,472,891 | [C][C][N][C][C][C][Branch1][O][N][C][C@@H1][C][C][C@H1][Ring1][Ring2][O][C][C][C][Ring1][=C] |
CCc1nnc(SCCC(=O)Nc2nc3ccc(Br)cc3s2)n1N | 20,843,255 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][Ring2][Ring1][Branch1][N] |
C[C@@H]1CCN(C(=O)C2CC(C)(C)C2)C[C@H]1CNC(=O)Cc1ccc[nH]1 | 1,371,224,517 | [C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] |
C[C@@]1(CNC(=O)N[C@@H]2CCN(c3ncccc3Cl)C2)CC1(F)F | 661,821,756 | [C][C@@][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][C][C][Ring2][Ring1][Ring2][Branch1][C][F][F] |
CCn1c(C)cc(C=NNC(=O)c2ccc(CSc3nncn3C)cc2)c1C | 728,225,585 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][N][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][=C][=C][Ring2][Ring1][=Branch2][C] |
CC1(C)CCCN[C@@H]1CNC1CC2(COC2)C1 | 2,011,108,923 | [C][C][Branch1][C][C][C][C][C][N][C@@H1][Ring1][#Branch1][C][N][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][#Branch1] |
C[C@@H](Nc1cnc2ncccn12)[C@@H]1CCCN1 | 2,249,910,470 | [C][C@@H1][Branch1][#C][N][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1] |
CCCN[C@H](c1ccc(CC)cc1)c1sncc1Br | 712,126,726 | [C][C][C][N][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][S][N][=C][C][=Ring1][Branch1][Br] |
Cc1nccc(CN[C@@H]2CCC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)n1 | 2,032,061,857 | [C][C][=N][C][=C][C][Branch2][Ring1][#C][C][N][C@@H1][C][C][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][Ring1][S][=N][Ring2][Ring1][Branch2] |
COc1cccc(OCCCn2c(C3CCC3)nnc2N2CCCN(C(C)=O)CC2)c1 | 1,730,253,001 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][O][C][C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][=C][Ring1][=Branch2][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=N] |
CCc1nccnc1[C@H](N)[C@@H]1C[C@H]2O[C@H]1[C@H]1C[C@@H]12 | 2,221,099,312 | [C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@@H1][C][C@H1][O][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1] |
CN(CCNC(=O)c1ocnc1C(F)F)C(=O)[C@@H]1CCCC1(C)C | 1,387,113,576 | [C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
CC(C)(C)OC(=O)NC1CC(CNCc2csc3cncn23)C1 | 1,938,337,461 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][N][C][C][=C][S][C][=C][N][=C][N][Ring1][Branch2][Ring1][Branch1][C][Ring1][#C] |
CC[C@H](C(=O)N1CC[C@@H](C(=O)OC(C)(C)C)C1)c1c(C)noc1C | 488,663,217 | [C][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] |
CC=C1CCN(Cc2nc(CNCC)co2)C1 | 1,915,355,637 | [C][C][=C][C][C][N][Branch1][#C][C][C][=N][C][Branch1][Branch1][C][N][C][C][=C][O][Ring1][=Branch2][C][Ring1][#C] |
C[C@@H]1CCCN1CCOC[C@@H]1CCNC1(C)C | 1,998,216,129 | [C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][O][C][C@@H1][C][C][N][C][Ring1][Branch1][Branch1][C][C][C] |
O=C(O)[C@H]1C[C@@H]1c1nc(-c2ccc[nH]2)no1 | 124,059,615 | [O][=C][Branch1][C][O][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=N][O][Ring1][#Branch2] |
O=C(CN1C(=O)C[C@H]2CC[C@H]1C2)N1CCCC1 | 2,019,189,556 | [O][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C@H1][Ring1][Branch2][C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] |
CC/C(C)=C\C(=O)NC[C@@H](NC(=O)c1ccc(Cl)[nH]1)C(C)C | 1,721,666,363 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][NH1][Ring1][=Branch1][C][Branch1][C][C][C] |
COc1ccc([C@@H](CCO)NC(=O)c2cnc3cccc(C)n23)cc1 | 907,160,984 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] |
CC[C@@H]1N(C(=O)OC(C)(C)C)C[C@]1(CN)N1C[C@@H]2CCCCC[C@H]21 | 2,020,318,982 | [C][C][C@@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][O][Branch1][Ring1][C][N][N][C][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][=Branch2] |
CN1CCCC[C@@H]1CN1CCN(C(=O)C(=O)N[C@H](c2ccccc2)[C@H]2CCOC2)CC1 | 554,226,805 | [C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1] |
COC1(C)CCN([C@H]2CCN[C@@H](C)C2)CC1 | 381,089,654 | [C][O][C][Branch1][C][C][C][C][N][Branch1][N][C@H1][C][C][N][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=C] |
CCOC(=O)CCS(=O)(=O)N(C)CCN1CCOC1=O | 1,971,657,956 | [C][C][O][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][O][C][Ring1][Branch1][=O] |
CCNC1CCC(N2C[C@H](OC)[C@H](F)C2)CC1 | 1,942,638,960 | [C][C][N][C][C][C][C][Branch1][#C][N][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][F][C][Ring1][Branch2][C][C][Ring1][=C] |
Cn1nc(C(=O)NCc2cccc(C3CC3)c2)cc1Br | 1,963,682,800 | [C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Br] |
CCOC(=O)[C@@H]1C[C@H]1C(=O)NCCSCC | 2,210,222,297 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][S][C][C] |
Cc1nc(CNC[C@H](NC(=O)[C@H]2CC=CCC2)C2CCCCC2)n[nH]1 | 1,268,117,730 | [C][C][=N][C][Branch2][Ring1][N][C][N][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][Branch2] |
O=C(c1cn2ccsc2n1)N1CC[C@]2(C1)CN(C(=O)c1ncc(F)cc1F)CCO2 | 1,778,625,218 | [O][=C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][Ring1][P] |
CCC(CC)C(=O)NCCC1=CCN(C(=O)C2(N(C)C)CCC2)CC1 | 1,288,693,922 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
NS(=O)(=O)c1ccc(C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)c2nc[nH]n2)nc1 | 538,421,093 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][N][=C][NH1][N][=Ring1][Branch1][N][=C][Ring2][Ring1][=Branch2] |
CO[C@H](CN1CCC[C@@H]2C[C@H]21)C1CCOCC1 | 1,963,410,953 | [C][O][C@H1][Branch1][=N][C][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
COc1ccc(Cn2nccc2CO)cc1F | 2,070,010,901 | [C][O][C][=C][C][=C][Branch1][O][C][N][N][=C][C][=C][Ring1][Branch1][C][O][C][=C][Ring1][=C][F] |
CC[C@@H](C)C(=O)NC1CC(O)(C(F)(F)F)C1 | 1,976,105,323 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] |
CCC(CC)(C[C@H](O)C(F)F)C(=O)OC | 1,974,890,760 | [C][C][C][Branch1][Ring1][C][C][Branch1][O][C][C@H1][Branch1][C][O][C][Branch1][C][F][F][C][=Branch1][C][=O][O][C] |
CC(C)N1C(=O)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)s3)cc2S1(=O)=O | 787,539,208 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][#Branch1][=Branch1][C][=O][=O] |