smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1cc(CN(C)C[C@H](C)NC(=O)c2ccc(F)s2)sn1 | 1,445,872,031 | [C][O][C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1][S][N][=Ring2][Ring1][Ring2] |
CC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)[C@H](C)CCc1ccc(F)cc1 | 1,522,103,333 | [C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC[C@]1(C)C(=O)N[C@@H](C)C(=O)N1Cc1cc(Br)cs1 | 85,705,564 | [C][C][C@][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
CC[C@@H](N)[C@@](C)(OC[C@H]1C[C@@H](F)C1)C(=O)O | 1,905,051,104 | [C][C][C@@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][N][O][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
CCOc1cc(Nc2ccc(C)cc2Br)c(N)cc1F | 110,632,609 | [C][C][O][C][=C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][=C][Branch1][C][N][C][=C][Ring1][S][F] |
CC(C)n1ncc(C(=O)N2CC[C@@H](NCC#N)[C@H]2C)c1Cl | 986,615,398 | [C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch1][N][C][C][#N][C@H1][Ring1][=Branch2][C][=C][Ring1][P][Cl] |
Cc1ccc(F)cc1C(=O)NC[C@]1(C)CN(CC#N)CCO1 | 1,108,107,224 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][Ring2][C][C][#N][C][C][O][Ring1][#Branch2] |
CC[C@H](NC[C@@]1(O)CCOC1)C(C)(F)F | 1,961,534,816 | [C][C][C@H1][Branch1][=N][N][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][F][F] |
CN(C[C@H]1C[C@H](Br)C1)[C@]1(CN)CCOC12CCCCC2 | 2,196,935,090 | [C][N][Branch1][O][C][C@H1][C][C@H1][Branch1][C][Br][C][Ring1][Branch1][C@][Branch1][Ring1][C][N][C][C][O][C][Ring1][#Branch1][C][C][C][C][C][Ring1][=Branch1] |
Cc1nc(CNC/C=C/CNC(=O)c2nc(C(C)C)oc2C)cs1 | 1,321,056,753 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Ring1][Branch2][C][=C][S][Ring2][Ring1][#Branch1] |
CS[C@@H]1COC[C@H]1NCc1c(C)noc1C | 1,898,143,839 | [C][S][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] |
C[C@@H]1C[C@H](Oc2nc3c(c(=N)[nH]2)CCCC3)CO1 | 2,256,734,368 | [C][C@@H1][C][C@H1][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=N][NH1][Ring1][#Branch1][C][C][C][C][Ring1][=Branch2][C][O][Ring1][P] |
CC/C(C)=C/C(=O)NCC1(NC(=O)[C@H](c2ccncc2)C(C)C)CC1 | 1,722,067,416 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][S] |
Cn1cc(C(=O)NNC(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)c2ccccc21 | 734,686,733 | [C][N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N] |
CCN[C@H](c1cn(C)cn1)[C@]1(O)C=CCC1 | 1,982,795,681 | [C][C][N][C@H1][Branch1][O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C@][Branch1][C][O][C][=C][C][C][Ring1][=Branch1] |
CC(=O)NNC(=O)C[C@H](C)n1cc(Br)cn1 | 843,751,033 | [C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] |
C[C@@H](NC(=O)COC(=O)c1cc(F)ccc1N)c1ccc(F)cc1 | 49,536,945 | [C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
Cc1ccc(N)cc1NC(=O)CCN1CC(C)C1 | 697,953,615 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][C][Branch1][C][C][C][Ring1][Branch1] |
C/C(=C\C(=O)N(C)Cc1ncnn1CC(F)F)c1ccccc1C | 1,467,697,756 | [C][/C][=Branch2][Ring1][Branch2][=C][\C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
C#C[C@H](CC)NC(=O)CN1C(=O)NC2(C[C@@H](C)C[C@H](C)C2)C1=O | 491,439,722 | [C][#C][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][=C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring1][=N][=O] |
O=C(NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)C1CC1 | 13,623,032 | [O][=C][Branch2][Ring1][N][N][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][C][Ring1][Ring1] |
CCN(C(=O)CCCn1nc(C)cc1C)[C@H]1CCN(CCCF)C1 | 1,443,854,906 | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C@H1][C][C][N][Branch1][Branch1][C][C][C][F][C][Ring1][=Branch2] |
COc1ncc(F)cc1[C@]1(O)C[C@H]2COC[C@@H]21 | 2,252,849,346 | [C][O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@][Branch1][C][O][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][Branch2] |
CCC(=O)N[C@H]1C[C@H](CNC[C@H](C)CC)C1 | 1,700,625,784 | [C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][#Branch2][C][N][C][C@H1][Branch1][C][C][C][C][C][Ring1][O] |
CCO[C@H](CN[C@H]1CCNC(C)(C)C1)C1CC1 | 2,014,780,671 | [C][C][O][C@H1][Branch1][P][C][N][C@H1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CCNCc1cn([C@@H]2CCCOC2)nc1CC | 716,481,077 | [C][C][N][C][C][=C][N][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][=C][Ring1][O][C][C] |
Cc1cccc(Cl)c1CC(=O)N[C@@H](C)CNC(=O)c1ccoc1 | 1,430,442,116 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] |
COCC1(C(=O)N[C@@H](C)CNCc2cc(C3CC3)no2)CCCCC1 | 1,374,892,647 | [C][O][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][=Branch1] |
COc1ccccc1OC[C@@H](O)CN(Cc1ccc(C(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 | 40,314,594 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][O][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
N[C@H](CC1CC1)CN1CCN2CCCC[C@@H]2C1 | 310,100,571 | [N][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][N][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
CCC[C@H]([C@H](O)C[C@@H]1C[C@H]1c1ccccc1)N(C)C(=O)OC(C)(C)C | 2,079,749,561 | [C][C][C][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1CNC[C@H](C)N(c2ccnc3ccnn23)C1 | 2,041,197,692 | [C][C@H1][C][N][C][C@H1][Branch1][C][C][N][Branch1][=C][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][Ring1][P] |
N[C@]12C[C@](C(=O)N3CC[C@](F)(C(F)F)C3)(C1)C2 | 2,303,905,759 | [N][C@][C][C@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][F][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][Branch1][Ring2][C][Ring1][#C][C][Ring1][S] |
CN=[S@](C)(=O)CCNC(=O)[C@@H]1CC(=O)N(CCOC)C1 | 912,796,194 | [C][N][=S@][Branch1][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][Ring1][#Branch2] |
CN(C)C1(Cn2cncc2[C@H]2CCNC2)CC1 | 397,850,495 | [C][N][Branch1][C][C][C][Branch1][S][C][N][C][=N][C][=C][Ring1][Branch1][C@H1][C][C][N][C][Ring1][Branch1][C][C][Ring1][=C] |
C[C@]1(CNC(=O)CCc2cncs2)CCN(C(=O)C(N)=O)C1 | 1,586,045,893 | [C][C@][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][=C][N][=C][S][Ring1][Branch1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring2][Ring1][Branch1] |
CC[C@H](C[S@](=O)[C@H](C)C(C)C)NC | 300,339,120 | [C][C][C@H1][Branch1][#C][C][S@][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][C][N][C] |
COC(=O)C(C)=CCN[C@H]1CC[C@H](C)C1 | 1,911,567,697 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][N][C@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
C[C@@H](COc1c(Br)cc(Cl)cc1CCN)N(C)C | 2,057,486,266 | [C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][C][N][N][Branch1][C][C][C] |
C[C@@H]1CC[C@@H](CN)CN1C(=O)N1C[C@H]2C[C@H]2C1 | 1,941,418,620 | [C][C@@H1][C][C][C@@H1][Branch1][Ring1][C][N][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
C[C@H](COC(F)F)N[C@@H]1C[C@H]2CCCN(C2)C1 | 2,014,141,663 | [C][C@H1][Branch1][Branch2][C][O][C][Branch1][C][F][F][N][C@@H1][C][C@H1][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2] |
CCOC(CN(C)CC[C@H]1CCOC1)OCC | 2,019,612,645 | [C][C][O][C][Branch1][#C][C][N][Branch1][C][C][C][C][C@H1][C][C][O][C][Ring1][Branch1][O][C][C] |
N[C@@H]1CC[C@H](Oc2ccc3nccnc3n2)C1 | 94,727,019 | [N][C@@H1][C][C][C@H1][Branch1][S][O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][S] |
C[C@@H]1OCC[C@@H]1CN1[C@H]2CC[C@H]1[C@H](CN)C2 | 1,895,577,471 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][Ring1][C][N][C][Ring1][Branch2] |
CN(C)CC[C@@H](NC(=O)N(C)Cc1cc2c(cc1OC(F)F)OCO2)c1cccnc1 | 1,251,171,290 | [C][N][Branch1][C][C][C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][O][C][O][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@@](O)(CC(=O)O)CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1ccc3sc(N)nc3c1)C2 | 1,802,324,795 | [C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][C][Branch1][C][N][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
C/C=C/CCC[C@H](NCC)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C | 2,009,615,658 | [C][/C][=C][/C][C][C][C@H1][Branch1][Ring2][N][C][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=N][C] |
CC(C)(C)OC(=O)N1Cc2ccccc2[C@H]1CC(=O)Nc1ccnc(S(C)(=O)=O)c1 | 1,527,689,452 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] |
C[C@@H]1COC[C@@H](C)N1C(=O)/C=C\c1cccnc1 | 255,625,530 | [C][C@@H1][C][O][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1] |
O[C@H](C[C@@H]1CCOC1)[C@@H]1CC[C@H](F)C1 | 1,888,479,151 | [O][C@H1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C@@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1] |
CN[C@H](c1ccoc1)[C@@]1(O)CCOC[C@@H]1F | 1,987,239,021 | [C][N][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C@@][Branch1][C][O][C][C][O][C][C@@H1][Ring1][#Branch1][F] |
O=C(O)[C@@H](NCc1nc(-c2cc(Cl)ccc2Cl)cs1)c1cc(F)ccc1F | 683,174,129 | [O][=C][Branch1][C][O][C@@H1][Branch2][Ring1][Branch2][N][C][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][S][Ring1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
CCCNC(=N)N[C@@H]1CCO[C@H]1C1CC1 | 300,382,493 | [C][C][C][N][C][=Branch1][C][=N][N][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
COCC#CCN[C@@H]1CN(C(=O)[C@@H]2CCCn3nccc32)C[C@H]1C | 1,214,994,326 | [C][O][C][C][#C][C][N][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][Ring1][=Branch2][C][C@H1][Ring1][S][C] |
C[C@H](CC(=O)C[C@H]1CC(C)(C)CN1C(=O)OC(C)(C)C)CC(F)F | 1,945,417,601 | [C][C@H1][Branch2][Ring1][P][C][C][=Branch1][C][=O][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][F][F] |
CC(C)[C@@H](CC(F)(F)F)NC(=O)N1CCN(c2ccccn2)CC1 | 525,856,005 | [C][C][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
CO[C@@H]1CCN(C[C@@H](F)CCN)[C@H](C)C1 | 1,958,166,757 | [C][O][C@@H1][C][C][N][Branch1][=Branch2][C][C@@H1][Branch1][C][F][C][C][N][C@H1][Branch1][C][C][C][Ring1][=N] |
CC(C)(C)OC(=O)N[C@@H](CCN[C@H]1CN2CC[C@H]1C2)c1ccccc1 | 2,040,814,542 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][N][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O[C@@H](C[C@H]1CCCN1)c1ccc2cccnc2n1 | 2,219,413,557 | [O][C@@H1][Branch1][=Branch2][C][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
N#Cc1nccnc1N[C@H](CNC(=O)[C@@H]1[C@H]2CCC[C@H]21)C1CC1 | 1,096,623,675 | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
NC(=O)c1cccnc1N1CCN(C(=O)C(=O)Nc2ccc(OC3CCC3)c(F)c2)CC1 | 446,895,353 | [N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][C][Branch1][C][F][=C][Ring1][N][C][C][Ring2][Ring1][#Branch1] |
CC(=O)N[C@H](C)C(=O)NCC1[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@@H]12 | 1,450,464,722 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][N] |
N[C@@H]1CC[C@@H]1S(=O)(=O)NC[C@@H]1CCOC12CCOCC2 | 2,363,559,237 | [N][C@@H1][C][C][C@@H1][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][O][C][C][Ring1][=Branch1] |
C=CCCNCC1(CCNC(=O)CCc2ccn(C)n2)CC1 | 1,165,258,785 | [C][=C][C][C][N][C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][S] |
COc1cccc(NC(=O)[C@H]2C[C@H](N)C2)c1F | 693,654,568 | [C][O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][N][C][Ring1][Branch1][=C][Ring1][=C][F] |
CC[C@@H]1N[C@@H](C)C(=O)N1CC[C@@H]1CCCN1C | 693,910,114 | [C][C][C@@H1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C] |
CCOc1cccc(CN2CCC[C@@H]2CNC(=O)[C@H](C)C(C)C)n1 | 1,372,558,133 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] |
Cc1sccc1CC(=O)N(C)[C@H](C)CNC(=O)C1(CCF)CC1 | 1,404,422,999 | [C][C][S][C][=C][C][=Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1] |
COc1ncc(NCC2(CO)CCC2)cc1F | 2,214,287,624 | [C][O][C][=N][C][=C][Branch1][=N][N][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][F] |
CC(C)(N)C(C)(C)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 | 1,937,648,396 | [C][C][Branch1][C][C][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CC[C@]1(N)CCCN(C(=O)CC2CCC2)C1 | 1,935,747,705 | [C][C][C@][Branch1][C][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][Ring1][=C] |
CC(=O)Nc1ccc(Cn2c([C@H]3CCCCO3)nnc2N2CCC[C@@H](C(F)F)C2)cn1 | 1,690,877,064 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][C][=N][Ring2][Ring1][O] |
Cc1ccc(NC(=O)C(C#N)=CN2CCCC[C@H]2CCO)c(C)c1 | 2,325,358,345 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] |
COC(=O)CCNC(=O)c1ccc(NC(=O)C(=O)NCc2cc(F)cc(OC)c2)cc1 | 536,718,303 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] |
Cc1[nH]nc(C(=O)N[C@]2(C)CCO[C@@H]2C)c1C | 336,428,473 | [C][C][NH1][N][=C][Branch1][P][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][=Ring1][#C][C] |
CO[C@@H](Cn1c([C@H]2CCOC2)nnc1N(C)CCNS(C)(=O)=O)c1ccc(F)cc1 | 1,711,565,596 | [C][O][C@@H1][Branch2][Ring1][P][C][N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(CCC(F)F)N[C@H]1CCN(C(=O)C[C@@H]2CCCC2(F)F)C1 | 1,372,516,917 | [O][=C][Branch1][Branch2][C][C][C][Branch1][C][F][F][N][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][C][Ring1][#C] |
Cc1ccc(F)cc1[C@H](O)Cn1cncn1 | 395,696,088 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1] |
Cc1cccc(OCc2nnc(N3CCC(NC(C)C)CC3)n2CCc2nccnc2C)c1 | 1,742,357,275 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][O][C][C][=N][N][=C][Branch1][P][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][C][Ring1][#Branch2][N][Ring1][#C][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S] |
COCC#CCNCC1(CCNC(=O)c2cnc3n2CCOC3)CC1 | 1,165,594,320 | [C][O][C][C][#C][C][N][C][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][C][C][Ring1][P] |
CN[C@H](C)[C@]1(C)CCN1C(=O)N1CC[C@H]1C | 2,242,827,644 | [C][N][C@H1][Branch1][C][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C] |
CC1(C)C[C@H]1CN[C@]1(C(=O)O)C[C@@H]2CO[C@H]1C2 | 2,306,687,473 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][O][C@H1][Ring1][=Branch2][C][Ring1][Branch1] |
CCN[C@@H](Cc1ccc(Cl)c(Br)c1)CC1CCC1 | 2,047,909,793 | [C][C][N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][C][C][C][Ring1][Ring2] |
CCN(C[C@@H](C)NC(=O)OC(C)(C)C)[C@H](CN)[C@@]12CCC[C@@H]1C2 | 1,897,025,105 | [C][C][N][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
Cn1nc(S(C)(=O)=O)c2c(=O)n(C[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cnc21 | 1,320,905,731 | [C][N][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=N][C][=Ring2][Ring1][Branch1][Ring2][Ring1][N] |
COCC(=O)[C@H]1CCCCC(F)(F)C1=O | 1,932,351,663 | [C][O][C][C][=Branch1][C][=O][C@H1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch2][=O] |
O=C(CCc1cccs1)N[C@H]1C[C@@H](NC(=O)C[C@H]2C=CCC2)C1 | 1,737,469,587 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C@H1][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][Ring1][=N] |
CC(C)CCC[C@H](N)c1cn(C2CN(C(=O)OC(C)(C)C)C2)nn1 | 406,233,153 | [C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][N][C][=C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][N][=N][Ring1][S] |
O=C1Nc2cccc(Br)c2/C1=N/NC(=O)c1cc2c(s1)CCC2 | 17,650,942 | [O][=C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][/C][Ring1][#Branch2][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] |
CCCn1cc(NC2[C@H]3C[C@H]2CN(C(=O)OC(C)(C)C)C3)ccc1=O | 2,258,312,776 | [C][C][C][N][C][=C][Branch2][Ring1][N][N][C][C@H1][C][C@H1][Ring1][Ring2][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][C][Ring2][Ring1][Branch1][=O] |
Cc1cccc(C(=O)N2CC[C@@H](NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)C2)c1 | 1,858,296,641 | [C][C][=C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S] |
O=C(NCCC(=O)N1CCN(c2ccccc2)CC1)c1c(Cl)nc2cc(Cl)ccn12 | 1,292,374,826 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Branch1][C][Cl][N][=C][C][=C][Branch1][C][Cl][C][=C][N][Ring1][O][Ring1][#Branch1] |
O=c1c([C@@H]2Nc3ccccc3N=C3C[C@@H](c4cccs4)CC(O)=C32)coc2ccc(Cl)cc12 | 104,034,041 | [O][=C][C][Branch2][Ring2][Ring1][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][O][=C][Ring1][N][Ring2][Ring1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][S][Ring1][#Branch1] |
CN(C(=O)[C@@H]1CC[C@@H]1C(=O)O)[C@@H]1[C@H]2C[C@H]2[C@H]2C[C@H]21 | 2,047,817,245 | [C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C@@H1][C@H1][C][C@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
NC(=O)c1nccnc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1nc(Cl)ccc1F | 1,794,524,228 | [N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] |
CCC(CC)COC[C@@](N)(CO)C1(Cl)CC1 | 1,995,068,871 | [C][C][C][Branch1][Ring1][C][C][C][O][C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][Branch1][C][Cl][C][C][Ring1][Ring2] |
C[C@H](CN(C)C(=O)c1cn(C)nn1)NC(=O)CCCCC(N)=O | 1,572,256,124 | [C][C@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][=O] |
Cc1cc(OC(F)F)c(C(=O)N2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)s1 | 511,487,467 | [C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][C][Ring2][Ring1][C][S][Ring2][Ring1][=N] |
CC1=CC[C@@H](C(=O)NC[C@@]2(O)CCCN(Cc3ccccc3)C2)CC1 | 2,221,666,019 | [C][C][=C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Branch2] |
CC[C@@H](NC(=O)CN(C)C[C@@H](O)CN(C)C(=O)OC(C)(C)C)c1ccc(Cl)cc1 | 1,648,042,778 | [C][C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |