smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Fc1cc(Cl)cc(CNCCn2cc(Br)nn2)c1 | 2,072,772,942 | [F][C][=C][C][Branch1][C][Cl][=C][C][Branch1][#C][C][N][C][C][N][C][=C][Branch1][C][Br][N][=N][Ring1][=Branch1][=C][Ring1][P] |
Cc1cc(C[C@@H](N)[C@H](C)O)cc(Cl)n1 | 1,952,331,772 | [C][C][=C][C][Branch1][O][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][C][O][=C][C][Branch1][C][Cl][=N][Ring1][=N] |
C[C@@H]1[C@H](NC[C@@H]2CCC[C@H]2C(=O)O)CCN1C | 1,924,445,837 | [C][C@@H1][C@H1][Branch1][#C][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][N][Ring1][#C][C] |
COc1cccc(C(=O)N2CC[C@@]3(C2)CN(C(=O)c2c(O)cc(O)cc2O)CCO3)c1C | 1,784,923,692 | [C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][C][O][Ring2][Ring1][C][=C][Ring2][Ring1][=N][C] |
CC[C@@H]1C[C@H]1C(=O)N1CCC(CN(CC)C(=O)c2conc2C)CC1 | 936,465,820 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring2][Ring1][C] |
CN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1nsnc1Cl | 1,955,891,172 | [C][N][Branch2][Ring1][Branch2][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][=N][S][N][=C][Ring1][Branch1][Cl] |
C[C@@H](CNC(=O)CCOC1CCOCC1)N(C)C(=O)[C@H](C)C#N | 1,487,005,591 | [C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N] |
Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)N1C[C@H](CC(=O)N(C)C)c2cc(Cl)ccc21 | 465,699,393 | [C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][S] |
C[C@H](N)[C@H](C)C(=O)NC[C@H]1CCOC(C)(C)C1 | 1,998,573,061 | [C][C@H1][Branch1][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
CN1CCC[C@H](COC[C@@H]2CNCC2(C)C)C1 | 1,914,010,430 | [C][N][C][C][C][C@H1][Branch1][#C][C][O][C][C@@H1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][S] |
COCCOc1cncc(C(=O)OCC2C[C@@H]3[C@@H](C2)C3(F)F)c1 | 922,708,045 | [C][O][C][C][O][C][=C][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][=C][Ring2][Ring1][C] |
COC1(CNC(=O)C=Cc2c(Cl)nc3sccn23)CCC1 | 2,308,075,507 | [C][O][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CN(Cc1ncoc1C1CC1)[C@H](CN)C1CC1 | 1,997,723,862 | [C][N][Branch1][=C][C][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][Ring1][C][N][C][C][C][Ring1][Ring1] |
CC[C@]1(C)CO[C@@]2(CCOC[C@@H]2F)N1 | 1,886,936,663 | [C][C][C@][Branch1][C][C][C][O][C@@][Branch1][=Branch2][C][C][O][C][C@@H1][Ring1][=Branch1][F][N][Ring1][N] |
Cc1ccc(-c2ccc([C@@H](C)C(=O)O)s2)cc1Br | 211,582,194 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][S][Ring1][#Branch2][C][=C][Ring1][S][Br] |
COc1cccc([C@@H]2C[C@H]2C(=O)N(C)[C@H](CNCCF)C2CC2)c1 | 1,700,733,343 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][=Branch1][C][N][C][C][F][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] |
CC[C@@H]1C[C@H]1CC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N(C(=O)OC(C)(C)C)C1 | 2,310,179,529 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
CCCN(C)C[C@H]1CCN(c2nnc(-c3ccc4c(c3)OCO4)n2C[C@](C)(O)CCC)C1 | 1,764,265,899 | [C][C][C][N][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring1][=C][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][C][Ring2][Ring1][#Branch2] |
CC[C@@H](N)[C@H](c1ccncc1)N1CC(CCNC(=O)OC(C)(C)C)C1 | 2,078,780,192 | [C][C][C@@H1][Branch1][C][N][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
Cc1cnc2n1CCN(CC[C@]1(C)CCN1)CC2 | 2,315,318,558 | [C][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][N][C][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][Ring1][=C] |
O=C(CCCC(F)F)C1(O)C[C@H]2CNC[C@@H]2C1 | 1,996,804,975 | [O][=C][Branch1][=Branch2][C][C][C][C][Branch1][C][F][F][C][Branch1][C][O][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] |
C[C@@H](NC(=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1)c1cccc(Cl)c1 | 488,277,599 | [C][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
NC1CC(CC[C@H](O)c2cccc(O)c2)C1 | 1,938,513,472 | [N][C][C][C][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][#C] |
C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)c2ccnc(OCc3ccccc3)c2)CC1 | 409,536,159 | [C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
Cc1ccc(CNCCN(C)C(=O)c2ccc3cccnn23)cc1C | 1,713,642,224 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C] |
CCN1CCN(S(=O)(=O)c2ccc(C#N)c(C)c2)[C@@H](C)C1 | 285,329,718 | [C][C][N][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring1][=Branch2][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
C[C@H](c1ccc(F)cc1O)n1nc(C2CCCC2)cc1C(=O)NC1CC1 | 2,070,187,023 | [C][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
Cc1c(CN(C)c2nnc(-c3cnccn3)n2C[C@H](C)CN2CCOCC2)cnn1C | 1,304,086,046 | [C][C][=C][Branch2][Ring2][Branch1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][=N][C] |
Cc1cccc(CNC(=O)[C@@H]2NC[C@H]3C[C@H]32)c1C | 2,082,957,835 | [C][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][N][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][=C][Ring1][S][C] |
COc1ccc([C@H](O)[C@H](C)C2CNC2)cc1F | 696,667,698 | [C][O][C][=C][C][=C][Branch1][#C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C][N][C][Ring1][Ring2][C][=C][Ring1][=C][F] |
Cc1cc(Br)cc(C)c1N[C@H]1CNC2(CCCCC2)C1 | 2,155,218,122 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C@H1][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] |
C[C@@H]1CCN[C@@H]([C@@H](O)C[C@]23COC[C@H](C2)C3)C1 | 2,215,193,554 | [C][C@@H1][C][C][N][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][C@][C][O][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][S] |
O=C1NC[C@H](C(=O)NCCCNC(=O)c2cc3c([nH]2)CCC3)N1 | 1,522,968,573 | [O][=C][N][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1] |
COC(=O)c1coc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)c1 | 183,430,409 | [C][O][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=C][Ring2][Ring1][Ring2] |
C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2F)[C@H]1c1cccc(F)c1 | 175,627,131 | [C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C@H1][Ring1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CCSc1cnc(O)c(C(=O)N[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)c1 | 1,294,299,595 | [C][C][S][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S][=C][Ring2][Ring1][#Branch2] |
CO[C@@H](C)COC(=O)[C@@]1(N)C[C@@H]2CCCC[C@@H]21 | 2,298,654,186 | [C][O][C@@H1][Branch1][C][C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2] |
Cc1nc([C@]2(N)CCC[C@@H](CCNC(=O)OC(C)(C)C)C2)cn1C | 1,950,508,114 | [C][C][=N][C][Branch2][Ring1][=C][C@][Branch1][C][N][C][C][C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P][=C][N][Ring2][Ring1][=Branch1][C] |
CCCOCCOC(=O)[C@@H]1CCCCN1CC | 162,764,647 | [C][C][C][O][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C] |
CCn1nnnc1CN(C)C[C@H]1[C@H]2CCC[C@H]21 | 2,002,181,128 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
Cc1csc(CN(C)S(=O)(=O)C[C@@H](C)CBr)c1 | 2,012,035,807 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Br][=C][Ring1][S] |
NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 | 532,550,800 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2] |
CN(CCC(C)(C)C(=N)N)[C@H]1COC2CC1C2 | 2,011,782,002 | [C][N][Branch1][#C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=N][N][C@H1][C][O][C][C][C][Ring1][=Branch1][C][Ring1][Ring2] |
Cc1nsc(N2CCC(NC(=O)CCN(C)C)CC2)c1C#N | 1,095,445,135 | [C][C][=N][S][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][Ring1][C][#N] |
O=C(NC[C@@H]1CCCN(Cc2nnc(Br)s2)C1)OCc1ccccc1 | 1,959,460,769 | [O][=C][Branch2][Ring1][Branch2][N][C][C@@H1][C][C][C][N][Branch1][N][C][C][=N][N][=C][Branch1][C][Br][S][Ring1][=Branch1][C][Ring1][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCCN(CC(=O)N[C@@H](C)C(=O)N(C)C)[C@H](CC)c1ccccc1 | 358,946,956 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc([C@@H](O)c2cccnc2F)nn1 | 2,004,911,236 | [C][O][C][=C][C][=C][Branch1][=C][C@@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][F][N][=N][Ring1][#C] |
COC[C@H](C)C(=O)N[C@H]1CCCN(CC/C=C\c2ccccc2)C1 | 1,391,397,523 | [C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] |
CSC[C@H](C)C(=O)N1C[C@@H]2[C@H](CO)C[C@H]2C1 | 1,982,125,406 | [C][S][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C@H1][Branch1][Ring1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
C=C/C=C/CC[C@H](O)CN1CCC(N)CC1 | 713,648,864 | [C][=C][/C][=C][/C][C][C@H1][Branch1][C][O][C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1] |
CCN([C@@H](C)C(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccc(Br)cc1 | 1,872,307,251 | [C][C][N][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
C[C@@H](CCN)N1CC(C)(C)OC[C@H]1C | 2,241,568,784 | [C][C@@H1][Branch1][Ring2][C][C][N][N][C][C][Branch1][C][C][Branch1][C][C][O][C][C@H1][Ring1][Branch2][C] |
O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@H]1CNCCOC1CCC1 | 1,699,759,534 | [O][=C][Branch1][=N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][C][C][Ring1][Ring2] |
C[C@@H]1C[C@]2(CCO1)CN(S(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)O)c1)C[C@@H](C)O2 | 797,407,254 | [C][C@@H1][C][C@][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][N][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch2] |
CC(C)[C@@H](C)[C@H](C)N(C)C(=O)[C@H]1C[C@@H](C)N1 | 1,901,519,533 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][C][N][Ring1][Branch1] |
Cc1cc(CNCC[C@@H](C)NC(=O)[C@H]2CCCCC2(F)F)on1 | 1,568,659,857 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][F][F][O][N][=Ring2][Ring1][=Branch1] |
CO[C@@H]1CCC[C@@H]1N(C)c1cc(Br)cc(F)c1C(=N)N | 2,163,705,599 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=N][N] |
CCc1ccccc1C(=O)NC[C@H](C)NCc1noc(CC(C)C)n1 | 1,402,985,140 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][=N][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2] |
CC[C@](C)(NC(=O)c1nn(-c2ccccc2)c2c1CCC2)C(=O)NCCOc1ccccc1 | 1,861,383,784 | [C][C][C@][Branch1][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCn1nccc1[C@@H](O)[C@@H](N)C1CCC1 | 695,469,325 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][Ring1][Ring2] |
CC1(C)CC(CNCC2CC(NC(=O)COCc3cccnc3)C2)C1 | 1,422,290,072 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][N][C][N][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][Branch2] |
CCNC(=O)N(C)c1cccc(NC(=O)c2cc(-c3cccs3)n(-c3ccccc3)n2)c1 | 477,633,585 | [C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][S][=C][Ring2][Ring1][=Branch2] |
CC(C)=CC(=O)NCC1(CCNC(=O)c2ccc(C#N)[nH]2)CC1 | 1,756,893,898 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][C][C][Ring1][#C] |
CC(C)CN1CCCC[C@H]1[C@@H]1CNC(=O)C1 | 336,326,172 | [C][C][Branch1][C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1] |
CN(CCc1ccc(F)cc1)C(=O)N[C@H](c1ncccn1)C1CC1 | 925,442,124 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
COc1cc(OC)c2ncnc(NCC(O)(C3CC3)C3CC3)c2c1 | 664,460,078 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][N][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][S][=C][Ring2][Ring1][=Branch1] |
Cc1noc(C)c1[C@H](C)C(=O)NCCCN(C)C(=O)C[C@@H]1C=CCC1 | 1,687,545,869 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1] |
Cc1nc(C)c(NCC2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]23)nc1C | 1,999,020,077 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][N][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][N][N][=C][Ring2][Ring1][=Branch1][C] |
C=CCC1(C(=O)NC[C@H]2COCCN2C(=O)CC)CCOCC1 | 1,061,763,837 | [C][=C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][O][C][C][Ring2][Ring1][Ring2] |
C=CC(C)(C)C(=O)N1CCO[C@H](CNC(=O)C[C@H]2CCC(=O)N2)C1 | 1,065,421,157 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][P] |
CNC(=O)[C@@H](C)N[C@@H](CNC(=O)c1ccn(C)c(=O)c1)C1CC1 | 1,398,407,556 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][C][Ring1][Ring1] |
COCCCCN(Cc1ccccc1)c1nc(C)nc(N(C)C)n1 | 432,045,510 | [C][O][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2] |
O=C(N[C@@H]1CCC[C@@H]2C[C@@H]21)C1CC2(CCNC2)C1 | 2,043,092,024 | [O][=C][Branch1][=N][N][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][Branch2] |
COC[C@](O)(CO)CN[C@@H]1CCON(C(=O)OC(C)(C)C)C1 | 1,958,203,265 | [C][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C][N][C@@H1][C][C][O][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
CON(C)c1nnc(-c2ccc(F)cc2Br)n1C[C@H]1CCCN(C(C)=O)C1 | 1,698,263,848 | [C][O][N][Branch1][C][C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][N][Ring1][=N][C][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2] |
C[C@@H]1c2nnc(C3CCCC3)n2CCN1C(=O)[C@]1(C)C[C@H](NC(=O)OC(C)(C)C)CCO1 | 1,628,985,547 | [C][C@@H1][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][N][Ring1][=C][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][#C] |
Cc1ccc(CCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN(C)C2)cc1 | 1,861,229,904 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][S] |
COC(=O)C[C@@H](N)c1cc(F)cc(OC)c1 | 95,638,275 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
CC(C)(C)OC(=O)NCCOCCN[C@H]1CCC12CCN(C(=O)OC(C)(C)C)CC2 | 1,987,455,388 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][C][N][C@H1][C][C][C][Ring1][Ring2][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CO[C@@H]1CC[C@H](N2C[C@H]3CC(N)C[C@@H]3C2)C1 | 1,987,354,025 | [C][O][C@@H1][C][C][C@H1][Branch1][S][N][C][C@H1][C][C][Branch1][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][=C] |
O=C1C=C(NCC2CC3(C2)CC3(F)F)CO1 | 1,993,799,143 | [O][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][Branch1][C][F][F][C][O][Ring1][#C] |
C=CNC(=O)Nc1ccc(O)cc1 | 218,294,665 | [C][=C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
C[C@@H](C(N)=O)n1cc(C#N)c2c(F)cccc21 | 84,867,119 | [C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=C][Branch1][Ring1][C][#N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][N] |
Cc1ccc(F)c(OC[C@@H](N)c2ccnn2C)c1 | 2,033,959,573 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][O][C][C@@H1][Branch1][C][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][Ring1][P] |
COC[C@H](OC)[C@@H](N)c1cnn(CC(C)C)c1 | 1,950,115,316 | [C][O][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2] |
CNS(=O)(=O)c1ccc2c(c1)CCN2Cc1cscc1Cl | 682,998,300 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][C][=C][S][C][=C][Ring1][Branch1][Cl] |
Cc1noc(Cl)c1CC(=O)NC(C)(C)CNS(N)(=O)=O | 1,419,186,629 | [C][C][=N][O][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][S][Branch1][C][N][=Branch1][C][=O][=O] |
N[C@H](CCCCC1CCOCC1)c1cccc(F)c1Br | 383,489,071 | [N][C@H1][Branch1][=N][C][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br] |
COc1cccc(C[C@H](C)N[C@@H]2CC[C@@H](c3ccc(Cl)cc3)C2)n1 | 1,659,456,929 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C@H1][Branch1][C][C][N][C@@H1][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1] |
CC1CC(N(C)C[C@@H](F)C2CNC2)C1 | 1,955,016,040 | [C][C][C][C][Branch1][S][N][Branch1][C][C][C][C@@H1][Branch1][C][F][C][C][N][C][Ring1][Ring2][C][Ring1][=N] |
CCCC1(C[C@H](O)[C@]2(C)CCCC[C@@H]2NC(=O)OC(C)(C)C)CC1 | 2,018,974,129 | [C][C][C][C][Branch2][Ring1][#C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1] |
CCc1nn(C)c(C[C@H](O)[C@@]2(C)CCCC[C@H]2N)c1Br | 696,756,428 | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][C][C][C][C@H1][Ring1][#Branch1][N][=C][Ring1][P][Br] |
NCCC[C@H](O)CCc1ccc(F)cc1 | 82,373,398 | [N][C][C][C][C@H1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(C)C[C@@H](C)C(=O)NS(=O)(=O)CCSc1ccccc1 | 184,897,762 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCOCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)[C@H]1CC(=O)N(C)C1 | 1,384,987,299 | [C][C][O][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][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1] |
CCNc1nccc(CO[C@@H]2COC[C@H]2C)n1 | 703,607,495 | [C][C][N][C][=N][C][=C][C][Branch1][O][C][O][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][=N][Ring1][=C] |
CO[C@@H]1CC[C@H]1CCC(=O)[C@@H](O)c1ncc[nH]1 | 2,013,912,847 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=N][C][=C][NH1][Ring1][Branch1] |
CC1(C)CN(C[C@@H]2CCCS2)C[C@@H]1C(=O)O | 709,762,431 | [C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][S][Ring1][Branch1][C][C@@H1][Ring1][N][C][=Branch1][C][=O][O] |
Cc1ccc2c(c1C)OC[C@H]2NC(=O)NCc1cccc(N2C(=O)N[C@@](C)(C3CC3)C2=O)c1 | 551,218,207 | [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O][=C][Ring1][P] |
CC[C@H](C)CCNC(=O)[C@@H]1C[C@@H](F)CN1 | 707,561,757 | [C][C][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1] |