smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@H](Cn1cncn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccc4nc[nH]c34)[C@H]2C1 | 1,787,298,242 | [C][C@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] |
CCn1c(CNC(=O)C(=O)NCCN2CCN(Cc3ccccc3)CC2)nc2ccccc21 | 774,957,132 | [C][C][N][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C] |
COc1ccc([C@H]2CN(CC(=O)NCc3cccc(COC(C)C)c3)CCO2)cc1OC | 1,648,628,813 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@H1][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][=C][Ring1][O][C][C][O][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C] |
CC[C@H](NC(=O)C(=O)N1CCN([C@H]2CCCN(c3cc(C)nn3C)C2=O)CC1)C(C)(C)C | 553,270,145 | [C][C][C@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C@H1][C][C][C][N][Branch1][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C] |
CCNC(=O)CC(=O)N1CC[C@H]1CNC(=O)c1ccn(C)c1 | 1,722,007,470 | [C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1] |
CN1[C@H]2CC[C@H]1CC(N(C)[C@@H]1CC[C@H](N)C1)C2 | 394,148,021 | [C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][#C][N][Branch1][C][C][C@@H1][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][C][Ring1][#C] |
COC[C@H]1C[C@H]1CC(=O)[C@H](N)Cc1ccc(Br)cc1 | 2,133,555,803 | [C][O][C][C@H1][C][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
CCn1cnc([C@@H](N)C2(O)CCC3(CC3)CC2)c1 | 2,031,344,563 | [C][C][N][C][=N][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][N][C][Branch1][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][=C][Ring1][S] |
C[C@@H](CNCc1ccc(F)cc1Cl)NC(=O)[C@H](C)OCC1CC1 | 1,392,550,404 | [C][C@@H1][Branch1][S][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][C][C][Ring1][Ring1] |
COC(=O)c1c(O)cccc1C=Cc1cccc(O)c1C(=O)OC | 2,295,157,457 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C] |
C[C@@H]1CCO[C@@H]1CC[C@@H](N)[C@@]1(C)CN(C(=O)OC(C)(C)C)CCO1 | 1,951,143,119 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][C@@H1][Branch1][C][N][C@@][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][=C] |
COC(=O)c1cc(F)cc(-c2cc(C)c(Br)cc2C)c1 | 2,201,085,872 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][S][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=C][Ring1][S] |
CO[C@@H]1C[C@@H]2C[C@@H](N3CCNC(C)(C)C3)C[C@H]21 | 2,016,088,190 | [C][O][C@@H1][C][C@@H1][C][C@@H1][Branch1][#C][N][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C@H1][Ring1][=N][Ring1][#C] |
CC(=O)N[C@@H](C(=O)N1CC[C@@]2(CN(C(=O)c3cccnc3)CCO2)C1)c1ccc(F)cc1 | 1,780,914,416 | [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][=C][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C[C@@H]1CN(C(=O)CCN2CCOCC2)C[C@@H]1Nc1ccc(C#N)nc1 | 1,067,118,682 | [C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][#C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2] |
O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCO[C@H](c2ccc(F)c(F)c2)C1 | 727,395,962 | [O][=C][Branch2][Ring1][O][C][=N][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Ring1][=C][N][C][C][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C] |
CCOCc1cccc(NC(=O)N[C@H]2CCOC23CCOCC3)c1 | 1,774,328,438 | [C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Ring1][Branch1][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] |
N[C@H]1CCCCC[C@@H]1CN1CC(N2CCC2)C1 | 1,946,880,359 | [N][C@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
COc1cc(C#N)ccc1C(=O)NNC(=O)C1CC1 | 929,232,001 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
CCN(CC1CN(C)C1)[C@H]1CCCC(=O)C1 | 692,765,640 | [C][C][N][Branch1][O][C][C][C][N][Branch1][C][C][C][Ring1][Branch1][C@H1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1] |
COc1ncc(NC(=O)c2cccc(-n3ccnn3)c2)cc1C#N | 1,626,396,660 | [C][O][C][=N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][#N] |
CC1(C)CC[C@H](CCNC(=O)[C@H]2C[C@H]2NC(=O)OC(C)(C)C)OC1 | 1,417,586,902 | [C][C][Branch1][C][C][C][C][C@H1][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring2][Ring1][#Branch1] |
CN(C)CC1CCN(c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccc4ccccc34)cc2)CC1 | 737,676,428 | [C][N][Branch1][C][C][C][C][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N] |
C[C@@H](NC(=O)c1ccco1)C(=O)O[C@H](C)C(Cl)(Cl)Cl | 184,650,710 | [C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] |
O=C(Cc1cnc[nH]1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccccc1-n1nccn1)C2 | 1,777,994,400 | [O][=C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][#Branch1] |
O=C(Cc1ccc(O)c(O)c1)N1CCc2ccccc2[C@@H]1CO | 1,153,011,961 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][O] |
Cc1[nH]nc(CNC(=O)[C@H]2O[C@H]3CC[C@H]2C3)c1C | 2,327,524,689 | [C][C][NH1][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][O][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Ring1][S][C] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)CC(F)(F)C(=O)O)C[C@@H]21)c1ccc(Cl)cn1 | 1,788,862,703 | [O][=C][Branch2][Ring2][Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][C][C@@H1][Ring1][#C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] |
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCC[C@H]2CCOC2)c1 | 1,587,496,798 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][P] |
CCSC[C@H](C)N(C)[C@@H]1C[C@H]2NCC[C@@H]21 | 1,933,904,388 | [C][C][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C@@H1][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
Cc1cncn1CC(=O)NC1C[C@@H]2C[C@H]2C1 | 529,503,322 | [C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
O=C(NCCN1CCCC1)C(=O)Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1 | 605,240,683 | [O][=C][Branch1][O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring1] |
CCCc1ccccc1C(=O)N(C)CCN(C)C(=O)[C@H]1CCO[C@H]1C | 1,533,026,454 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][O][C@H1][Ring1][Branch1][C] |
O=C1[C@@H]2CN=N[C@H]2C(=O)N1c1ccc(F)cc1 | 5,944,871 | [O][=C][C@@H1][C][N][=N][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C[C@]1(C(=O)NC2CC(CNc3ccc(C#N)cn3)C2)CCOC1 | 1,067,862,898 | [C][C@][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][=C][C][C][O][C][Ring2][Ring1][=Branch1] |
C[C@H](c1cscn1)N1C[C@@H]2C[C@H](CN2)C1 | 1,958,748,854 | [C][C@H1][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C@@H1][C][C@H1][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][Branch2] |
CC[C@@H](C)NC(=O)CO[C@@H](C)CNC(C)(C)C | 2,250,604,789 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C@@H1][Branch1][C][C][C][N][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@]1(C)C[C@@H]1NC[C@]1(C)CC[C@]1(C)N | 2,245,400,751 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][N][C][C@][Branch1][C][C][C][C][C@][Ring1][Branch1][Branch1][C][C][N] |
COc1cccc(N(C)c2nccnc2CN)c1 | 54,378,097 | [C][O][C][=C][C][=C][C][Branch1][#C][N][Branch1][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][=C][Ring1][S] |
C=CC(C)(C)CC(=O)N[C@H]1CCN(CCOC(C)C)C[C@H]1O | 1,099,847,139 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][C][C][C@H1][Ring1][N][O] |
COC(=O)N1CCC(CNC(=O)c2cc(Br)c(Br)s2)CC1 | 1,890,877,127 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][S][Ring1][#Branch1][C][C][Ring1][P] |
O=C(Cc1ccc2ncnn2c1)N1CCC2(CCCN(C(=O)CC(F)(F)C(=O)O)C2)CC1 | 1,810,883,333 | [O][=C][Branch1][#C][C][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][C][Branch2][Ring1][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][C][Ring1][#C][C][C][Ring2][Ring1][Ring2] |
CCCCOC(=O)[C@@H](C)N(C)CCCCO | 788,278,646 | [C][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][C][O] |
Nc1ncc(-c2ccc(C(=O)N3CCCCCCC3)cc2)cn1 | 426,419,959 | [N][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring1][S][C][=N][Ring2][Ring1][=Branch1] |
CN(C(=O)c1occc1N)[C@H]1CN2CCC1CC2 | 313,201,946 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] |
N[C@@](CCC1CC1)(CO[C@@H]1CC1(F)F)C(=O)O | 2,302,251,635 | [N][C@@][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][Branch1][N][C][O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=Branch1][C][=O][O] |
N#CCN1CC[C@@H](NC(=O)c2cc3ccccc3c(O)n2)[C@H](O)C1 | 1,090,326,283 | [N][#C][C][N][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][Ring1][O][C@H1][Branch1][C][O][C][Ring2][Ring1][Branch1] |
CN(C(=O)c1cnc(CNC(=O)OC(C)(C)C)s1)[C@H]1CCCN(c2ccccc2)C1=O | 1,435,261,011 | [C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=C][C@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] |
CC(C)(C)OC(=O)N1CCC[C@H](C2CCN(C(=O)CCCS(C)(=O)=O)CC2)CC1 | 1,179,640,469 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] |
CN(C)C1(CNC(=O)N(Cc2ccccc2)[C@H]2COC(C)(C)C2)CC1 | 922,985,904 | [C][N][Branch1][C][C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] |
CCCNC(=O)Cn1c(Cc2ccccn2)nnc1N1C[C@H](C)OC2(CCOCC2)C1 | 1,313,494,933 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C@H1][Branch1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] |
C[C@@H](NC1CSC1)[C@H]1CCCNC1 | 701,977,819 | [C][C@@H1][Branch1][Branch2][N][C][C][S][C][Ring1][Ring2][C@H1][C][C][C][N][C][Ring1][=Branch1] |
CC[C@@H](Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1CC(=O)N(C)[C@H](C)C1)OC | 1,694,395,308 | [C][C][C@@H1][Branch2][Ring2][#C][C][N][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][N][=C][Ring1][P][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch2][O][C] |
CC[C@H]1C[C@H](Nc2nccnc2F)CO1 | 688,464,373 | [C][C][C@H1][C][C@H1][Branch1][O][N][C][=N][C][=C][N][=C][Ring1][=Branch1][F][C][O][Ring1][=N] |
CSCCCNS(=O)(=O)c1cc(Br)cs1 | 379,797,029 | [C][S][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
O=C(Cc1ccc(F)cc1Cl)N1CCO[C@]2(CCN(C(=O)c3cc(CO)on3)C2)C1 | 1,780,391,087 | [O][=C][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][C][C][O][C@][Branch2][Ring1][Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1] |
CCCc1c(C)cccc1C(=O)Nc1ccc(Cn2nc(CC)c(CC(=O)O)c2CC)cc1 | 168,887,901 | [C][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][=C][Branch1][Ring1][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][O][C][C][C][=C][Ring2][Ring1][Ring2] |
C[C@@H]1CCCCN(C(=O)[C@H](F)CCN)C1 | 1,958,139,756 | [C][C@@H1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][C][N][C][Ring1][=C] |
CCCN(C)CCC(=O)NC[C@@H]1CCN(CC2CC3(CCC3)C2)C1 | 1,418,689,057 | [C][C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][#C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][=N] |
COc1cccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(C(C)C)CC2)c1OC | 1,711,930,718 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][O][O][C] |
C[C@]12CCCN(C[C@H](N)c3cccc(Br)c3)[C@@H]1COC2 | 2,159,845,134 | [C][C@][C][C][C][N][Branch1][P][C][C@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@@H1][Ring1][S][C][O][C][Ring2][Ring1][Ring1] |
O=C(NCCc1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCC2=O | 556,652,948 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=O] |
CN(Cc1ccc(Cl)o1)C(=O)NCC(=O)O | 1,981,031,962 | [C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O] |
CCOCC1CN(CC[C@@H]2C[C@@H](N)C2(C)C)C1 | 2,013,392,045 | [C][C][O][C][C][C][N][Branch1][S][C][C][C@@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][=N] |
c1ccc2cc(-c3ccc(SCc4ccncc4)nn3)ccc2c1 | 10,505,920 | [C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][Ring1][=C][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] |
COC1CCC(Cn2c(C(=O)Nc3ccccn3)nnc2N2CCS[C@@H](C)[C@H]2C)CC1 | 1,770,572,809 | [C][O][C][C][C][C][Branch2][Ring2][Ring2][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][=C][N][C][C][S][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C][Ring2][Ring1][=N] |
CCO[C@]1([C@@H](O)C[C@@H]2[C@@H](C)[C@H]2C)CCOC1 | 1,977,296,325 | [C][C][O][C@][Branch1][#C][C@@H1][Branch1][C][O][C][C@@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][C][C][O][C][Ring1][=N] |
COCc1cc(CNC[C@H](C)SC)on1 | 1,961,058,006 | [C][O][C][C][C][=C][Branch1][#Branch2][C][N][C][C@H1][Branch1][C][C][S][C][O][N][=Ring1][N] |
C[C@H](NC(=O)c1cncs1)[C@@H](C)NCc1c(F)cccc1F | 1,409,281,325 | [C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
C/C=C(\C)C(=O)N[C@](C)(CNC(=O)c1onc2c1CCCC2)C1CC1 | 1,746,265,054 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCCN[C@H](C[C@@]1(C)C[C@H]1C)[C@H](CC(C)C)NC(=O)OC(C)(C)C | 2,016,457,285 | [C][C][C][N][C@H1][Branch1][O][C][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 | 1,862,022,685 | [C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] |
CN(CCCNCC[C@@H]1CCCO1)C(=O)C1(c2ccccc2)CC1 | 1,498,649,191 | [C][N][Branch1][=C][C][C][C][N][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] |
CCCc1ncc(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)o1 | 1,460,033,933 | [C][C][C][C][=N][C][=C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][N] |
CN(C)c1nccc(N[C@H]2CCC[C@@H](O)C2)n1 | 607,143,354 | [C][N][Branch1][C][C][C][=N][C][=C][C][Branch1][=N][N][C@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][=C] |
CNC(=O)CNC(=O)c1ccccc1Oc1ccccc1C#N | 182,237,646 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] |
O=C(NCC[C@@H]1CC[C@@H]2C[C@H]12)C1=NN(c2ccccc2)C(=O)CC1 | 1,361,658,587 | [O][=C][Branch1][=C][N][C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=N] |
C[C@@H]1C[C@H](N(C)CCn2ccc(=N)[nH]2)CS1 | 1,988,356,075 | [C][C@@H1][C][C@H1][Branch1][P][N][Branch1][C][C][C][C][N][C][=C][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][S][Ring1][#C] |
CCc1nc(C(=O)N(C)C[C@@H](O)CN(C)c2cnc(C#N)cn2)co1 | 1,125,064,989 | [C][C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][O][Ring2][Ring1][#Branch1] |
O=C(O)[C@H]1CC[C@@H](CNCCC2(F)CCC2)O1 | 702,436,429 | [O][=C][Branch1][C][O][C@H1][C][C][C@@H1][Branch1][=C][C][N][C][C][C][Branch1][C][F][C][C][C][Ring1][Branch1][O][Ring1][=C] |
CCOC(=O)[C@H](Cc1ccncc1)NC(=O)c1c(I)cnn1C | 590,037,750 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][=N][N][Ring1][=Branch1][C] |
C[C@@H]1CC[C@@](O)(C(=O)c2ccc(F)cc2)CO1 | 1,943,327,626 | [C][C@@H1][C][C][C@@][Branch1][C][O][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][Ring1][S] |
COCC(=O)N1CC[C@H](NCc2ccccc2C#N)[C@@H](C)C1 | 1,035,870,187 | [C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C@@H1][Branch1][C][C][C][Ring1][P] |
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CC(=O)c2cc3n(n2)CCOC3)C1 | 2,086,178,833 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][O][C][Ring1][#Branch1][C][Ring1][P] |
Cc1c(Br)sc([C@@H](O)COC2CCNCC2)c1C | 2,254,694,649 | [C][C][=C][Branch1][C][Br][S][C][Branch1][#C][C@@H1][Branch1][C][O][C][O][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][S][C] |
CCCCOc1ncccc1Cn1c(Cc2ccccn2)nnc1N1CCN(CC)[C@@H](C)C1 | 1,614,568,778 | [C][C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][N][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2] |
CCC(O)(CC)CN[C@@H](C)C[C@H]1CCCN1 | 86,496,556 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][C@@H1][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1] |
CCOC(=O)[C@]1(C[C@@H]2CC[C@@H]3C[C@H]23)CCNC1 | 1,909,429,009 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][N][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][C][N][C][Ring1][N] |
C[C@H]1C[C@@H]1CC(=O)c1scc(Br)c1Br | 722,832,791 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1][Br] |
CN(C)[C@@H]1CCCCN([C@@H](CN)c2ccccc2Br)C1 | 2,154,979,395 | [C][N][Branch1][C][C][C@@H1][C][C][C][C][N][Branch1][#C][C@@H1][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][P] |
C#CCN1CCC[C@H]1C(=O)N1CCC(NCc2nonc2C)CC1 | 996,684,305 | [C][#C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][O][N][C][C][=N][O][N][=C][Ring1][Branch1][C][C][C][Ring1][=C] |
C=CCCCN(C)[C@@H]1CCCN(C(=O)c2cc(OC)ncn2)C1 | 1,752,990,831 | [C][=C][C][C][C][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=N][C][=N][Ring1][Branch2][C][Ring1][S] |
Cc1nccn1C[C@H](C)CN1CC[C@@H](CO)C1 | 1,969,176,068 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C@H1][Branch1][C][C][C][N][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1] |
CC[C@H](C)OC(=O)N[C@@H]1C[C@H](N)[C@H](OC)C1 | 1,987,444,424 | [C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2] |
CN(C)C1(C)CCC(N[C@@H]2COC[C@H]2F)CC1 | 2,016,901,351 | [C][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Branch1][#Branch2][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][F][C][C][Ring1][=C] |
C[C@H]1CCCC[C@@H]1CN1CCNCC1=O | 70,937,190 | [C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][N][C][C][Ring1][=Branch1][=O] |
CO[C@H](CNC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1)[C@@H]1CCOC1 | 661,449,360 | [C][O][C@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1] |
Cc1ccc(N2C[C@H](C(=O)NCc3ccc(CN4C[C@H](C)O[C@@H](C)C4)cc3)CC2=O)cc1 | 914,870,764 | [C][C][=C][C][=C][Branch2][Ring2][N][N][C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C] |
CCc1nc2n(n1)CCC[C@H]2NC(=O)N[C@H](CC)c1nccs1 | 87,252,142 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][=N][C][=C][S][Ring1][Branch1] |
CCOCCCC(=O)N1CC[C@@H](NC(=O)C2(C)CCCCCC2)C1 | 1,352,861,825 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch2][C][Ring1][S] |