SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccccc1F | 162173 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18ccc(F)cc1.c17ccccc1F.C5C2=O.N345.C37=O.CC4.N26.C68 |
CN(C)c1cccc(OCc2nc3c(s2)CCCN3)c1 | 1822353 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][N][Ring1][#Branch1][=C][Ring1][P] | c17nc2c(s1)CCCN2.c16cccc5c1.CN6C.O45.C47 |
CC(C)N(CCO)C(=O)c1cc(Br)ccc1F | 1638183 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c15cc(Br)ccc1F.CC3C.N234.C4CO.C25=O |
CCS(=O)(=O)N(C)CCOc1ccccc1OC | 864175 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c13ccccc14.CCS6(=O)=O.N56C.C5C2.O23.O4C |
CC(C)(C)NC(=O)NC1CCCN(Cc2ccccc2)C1=O | 1378817 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | C16CCCN7C1=O.c18ccccc1.CC5(C)C.C34=O.N35.N46.C78 |
Cn1cnc(CNC(=O)C(C)(C)c2cccc(C#N)c2)n1 | 1415229 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2] | c16cccc(C#N)c1.Cn1cnc5n1.C3(=O)C6(C)C.C45.N34 |
CC(C)COC1CCN(C(=O)c2ccc(C(=O)N(C)C)cc2)CC1 | 1126939 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | C16CCN3CC1.c17ccc8cc1.CC(C)C5.C37=O.C48=O.N4(C)C.O56 |
CCOCc1ccccc1CNC(=O)C(C)OC | 756587 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C] | c17ccccc18.C2(=O)C5C.CC3.O34.C47.C68.N26.O5C |
OCCN1CCOC2C(COc3ncccn3)CCC21 | 1517427 | [O][C][C][N][C][C][O][C][C][Branch1][O][C][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][=N][Ring1][P] | N16CCOC2C7CCC21.c15ncccn1.OCC6.C47.O45 |
CC(C)Nc1ncnc2c1CCN(C(=O)c1ccno1)CC2 | 1496812 | [C][C][Branch1][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][C][Ring1][=C] | c15ncnc2c1CCN3CC2.c16ccno1.CC4C.C36=O.N45 |
CC(C)(C)OC(=O)NCC1CCCCN1C(=O)Nc1cccnc1 | 1467184 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C19CCCCN14.c18cccnc1.CC6(C)C.C23=O.C45=O.O26.N37.C79.N58 |
CC(=O)NC(C(=O)NCc1c(C)cc(C)cc1C)C(C)C | 606756 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Branch1][C][C][C] | c16c(C)cc(C)cc1C.C4(C3=O)C(C)C.CC2=O.N24.N35.C56 |
CCCOc1ccc(Cl)cc1C(=O)N1CCC(C(N)=O)C1 | 1217183 | [C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2] | c14ccc(Cl)cc16.N12CCC5C1.CCC3.C26=O.C5(N)=O.O34 |
Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCC(N)=O)c12 | 910807 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1nn(C)c2nc7cc6c12.c17cccs1.C5C(N)=O.C46=O.N45 |
Cc1ccc2cccc(OC3CCN(C(=O)OC(C)(C)C)C3)c2n1 | 515433 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2cccc8c2n1.C17CCN5C1.C6(C)(C)C.C45=O.O78.O46 |
Cc1ccccc1-c1nc2ccccc2n1CCO | 525394 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O] | c14nc2ccccc2n13.Cc1ccccc14.C3CO |
CS(=O)(=O)c1ccc(Cl)cc1C(=O)c1ccc(N)cc1 | 1258606 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | CS(=O)(=O)c1ccc(Cl)cc12.c13ccc(N)cc1.C23=O |
OCC1(CN2CCOc3cc(F)ccc32)COC1 | 1316817 | [O][C][C][Branch2][Ring1][Ring1][C][N][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][C][O][C][Ring1][S] | N14CCOc2cc(F)ccc21.C156COC1.OC5.C46 |
COCCNC(=O)NCCc1c[nH]c2ccccc12 | 471027 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c18c[nH]c2ccccc12.C5C6.C34=O.C7C8.CO5.N36.N47 |
Cc1cc(C)c(CNC(=O)NCCc2c[nH]c3ccccc23)c(=O)[nH]1 | 885448 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1cc(C)c8c(=O)[nH]1.c19c[nH]c2ccccc12.C45=O.C7C9.C68.N46.N57 |
CCS(=O)(=O)N1CCN(Cc2cc(=O)c(O)co2)CC1 | 1703036 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][O][Ring1][Branch2][C][C][Ring1][#C] | c15cc(=O)c(O)co1.N14CCN3CC1.CCS4(=O)=O.C35 |
COC(=O)c1sc(C(N)c2ccc(C)cc2)nc1C | 1265982 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][S][C][Branch1][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=Ring1][=C][C] | c14sc5nc1C.c16ccc(C)cc1.C34=O.C56N.CO3 |
CN(C(=O)c1ccc(-n2cccn2)cc1)c1ccccn1 | 1067707 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccc6cc1.c14ccccn1.n16cccn1.CN34.C35=O |
Cn1cnnc1-c1cccc(NC(=O)CCc2ccccc2)c1 | 99092 | [C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c16cccc4c1.Cn1cnnc16.c15ccccc1.C3(=O)CC5.N34 |
Cc1cccc(NC(=O)c2ccnc(-c3ccsc3)c2)c1 | 866394 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.c16ccnc7c1.c17ccsc1.C46=O.N45 |
Cc1csc(CNC(=O)NCc2ccccc2)n1 | 1803411 | [C][C][=C][S][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | Cc1csc7n1.c18ccccc1.C34=O.C57.N35.N46.C68 |
Cn1cc(CNC(=O)Nc2cccc(OCC3CCCO3)c2)cn1 | 747381 | [C][N][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][=N][Ring2][Ring1][#Branch1] | c19cccc7c1.Cn1cc%11cn1.C1%10CCCO1.C45=O.C8%11.N48.N59.O67.C6%10 |
CNC(=O)CNC(=O)c1cccc(-c2nnnn2C)c1 | 546107 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N] | c16cccc7c1.c17nnnn1C.C3(=O)C5.C46=O.CN3.N45 |
CCCc1sc(C(=O)NCCS(N)(=O)=O)cc1CC | 774847 | [C][C][C][C][S][C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=C][C][C] | c15sc4cc16.C3CS(N)(=O)=O.CCC5.C24=O.N23.C6C |
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccc(Cl)cc1 | 1793997 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c16nc7n[nH]1.c17ccncc1.O=C3C4.S46.N35 |
CC1Sc2ccc(C(=O)Nc3ncccc3O)cc2NC1=O | 361954 | [C][C][S][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S][N][C][Ring2][Ring1][Ring2][=O] | CC1Sc2ccc6cc2NC1=O.c15ncccc1O.C46=O.N45 |
COc1ccc(C(=O)N(CCO)C(C)C)cc1N | 483257 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][#C][N] | c13ccc6cc1N.C26=O.N245.C4CO.C5(C)C.CO3 |
CC(NC(=O)N1CCOC(C(N)=O)C1)c1ccccc1 | 727885 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCOC5C1.c16ccccc1.CC46.C23=O.C5(N)=O.N24 |
COc1ccccc1NC(=O)CCSc1nc(C)cc(C)c1C#N | 440535 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N] | c16nc(C)cc(C)c1C#N.c13ccccc15.C2(=O)CC4.CO3.N25.S46 |
O=C(c1ccc(N2CCOC(C(F)(F)F)C2)nc1)N1CCCCC1 | 1038321 | [O][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][N][=C][Ring1][S][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc4nc1.N14CCOC6C1.N13CCCCC1.C6(F)(F)F.O=C35 |
CNC(=O)c1cc(NCC2CC=CCC2)ccc1Cl | 493974 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Cl] | c16cc5ccc1Cl.C17CC=CCC1.C36=O.CN3.N45.C47 |
Cc1nc(C)n(C2CCCN(C(=O)c3c(F)cc(F)cc3F)C2)n1 | 1020677 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Ring1][P][N][=Ring2][Ring1][#Branch1] | c15c(F)cc(F)cc1F.Cc1nc(C)n6n1.C16CCCN4C1.C45=O |
CC(C)c1ccc(OCCNS(=O)(=O)C(C)C)cc1 | 681374 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][S] | c16ccc3cc1.S5(=O)(=O)C(C)C.CC6C.C2C4.O23.N45 |
CC(=O)N1CCCC1C1NCCc2ccc(O)c(C)c21 | 1095673 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][N] | N13CCCC1C1NCCc2ccc(O)c(C)c21.CC3=O |
CCCNC(=O)NCCNc1ccc(C(F)(F)F)cn1 | 392526 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | c17ccc8cn1.C8(F)(F)F.CCC4.C23=O.C5C6.N24.N35.N67 |
COc1cccc(Cn2cccc(-c3nc(C)no3)c2=O)c1 | 1081907 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N][=O][=C][Ring2][Ring1][Ring2] | n15cccc7c1=O.c14cccc6c1.c17nc(C)no1.CO4.C56 |
Cc1ccccc1OCc1nc(C)c(CCO)c(=O)[nH]1 | 798396 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][NH1][Ring1][O] | c14nc(C)c5c(=O)[nH]1.Cc1ccccc13.C5CO.O23.C24 |
COC(=O)c1cc2c(Br)cc(F)cc2[nH]1 | 1476131 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][NH1][Ring1][O] | c14cc2c(Br)cc(F)cc2[nH]1.C34=O.CO3 |
O=C(c1coc(COc2cccc(F)c2)n1)N1CCCCCC1 | 238842 | [O][=C][Branch2][Ring1][#Branch1][C][=C][O][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=C][N][C][C][C][C][C][C][Ring1][#Branch1] | c15cccc(F)c1.N13CCCCCC1.c16coc7n1.O=C36.C47.O45 |
CCCCOc1ccc(C(=O)Nc2n[nH]c(-c3ccco3)n2)cc1 | 1061141 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.c17n[nH]c9n1.c19ccco1.CCCC5.C48=O.O56.N47 |
Cc1nnc(SC(C)C(=O)Nc2ccccc2C#N)n1C | 152510 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][Ring2][Ring1][Ring1][C] | c15ccccc1C#N.Cc1nnc6n1C.C4(C)C3=O.S46.N35 |
Cc1ccccc1C(=O)NC(C)c1cccc(S(N)(=O)=O)c1 | 1043660 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c15cccc(S(N)(=O)=O)c1.Cc1ccccc14.C24=O.C35C.N23 |
Cc1noc(COC2CCCN(C(=O)c3cnccn3)C2)n1 | 1759600 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][O][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | C16CCCN4C1.Cc1noc8n1.c17cnccn1.C47=O.C58.O56 |
O=C(Cn1ccc(C(F)(F)F)n1)NC(C1CC1)C1CC1 | 564400 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | n14ccc5n1.O=C2C4.C5(F)(F)F.C367.C16CC1.C17CC1.N23 |
Cc1occc1C(=O)Nc1ccnn1Cc1ccc(Cl)cc1 | 279073 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.Cc1occc14.c13ccnn15.C24=O.N23.C56 |
COc1ccc(COC(=O)c2cnc3ccc(C)cn3c2=O)cc1 | 1062511 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][=Branch1] | c17cnc2ccc(C)cn2c1=O.c16ccc8cc1.C47=O.CO6.C58.O45 |
CC(NCc1noc(C2CCOCC2)n1)c1cc2ccccc2o1 | 1547589 | [C][C][Branch2][Ring1][Ring2][N][C][C][=N][O][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c16noc7n1.C17CCOCC1.CC35.N34.C46 |
Cc1nn(CCC(=O)NCc2noc(-c3ccccc3)n2)c(C)c1C | 1609531 | [C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C] | Cc1nn6c(C)c1C.c17noc8n1.c18ccccc1.C6CC4=O.N45.C57 |
Cc1cccc(OC(=O)c2ccc(-n3cncn3)cc2)c1C | 1700303 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2][C] | Cc1cccc5c1C.c16ccc7cc1.n17cncn1.C46=O.O45 |
CSc1ncccc1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 | 187464 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][=Branch2] | c14ccc2c(c1)NC(=O)C(C)O2.c16ncccc15.C35=O.CS6.N34 |
COC(=O)C(C)(C)CNC(=O)c1ccc(Cl)cn1 | 1348187 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | C2(=O)C(C)(C)C4.c15ccc(Cl)cn1.C35=O.CO2.N34 |
O=C(NCCC12CC3CC(CC(C3)C1)C2)NC1CC1 | 675129 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][C][Ring1][Ring1] | C128CC3CC(CC(C3)C1)C2.O=C45.C6C8.C17CC1.N46.N57 |
COC(=O)NCCCC(=O)N(C(C)C)C1CCC1 | 1716138 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2] | C5CCC4=O.C17CCC1.C23=O.N467.C6(C)C.CO2.N35 |
CCN(CC)S(=O)(=O)c1ccc(NCc2csc(C)n2)cc1 | 1201188 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc7cc1.c18csc(C)n1.N346.CC3.C4C.N57.C58 |
Cc1nc(COCC(N)=O)n(CCc2ccccc2)n1 | 1752003 | [C][C][N][=C][Branch1][=Branch2][C][O][C][C][Branch1][C][N][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | Cc1nc6n5n1.c17ccccc1.C4C(N)=O.C5C7.C36.O34 |
CCCCNC(=O)c1cn(-c2ccc(C)c(C)c2)nn1 | 362509 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][=N][Ring1][=N] | c16ccc(C)c(C)c1.c15cn6nn1.CCCC4.C35=O.N34 |
COC(C(=O)N1CCC(N(C)C(C)=O)CC1)c1ccccc1 | 1002603 | [C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCC5CC1.c16ccccc1.C46C2=O.N35C.C3(C)=O.CO4 |
Cc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3nccs3)n2)cc1 | 592307 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][C][=C][C][=Branch1][C][=O][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c17ccc(=O)n6n1.Cc1ccc7cc1.C6(C)C4=O.c15nccs1.N45 |
Cc1cc(C(=O)Nc2cccc(C(N)=O)c2)sc1C | 1569463 | [C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][S][C][=Ring1][P][C] | Cc1cc5sc1C.c14cccc6c1.C35=O.C6(N)=O.N34 |
CN(C)C(CNC(=O)CCc1ccsc1)c1cccs1 | 394504 | [C][N][Branch1][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)CC6.c16ccsc1.c15cccs1.C35C4.CN3C.N24 |
COCCCNC(=O)COc1cc(Cl)ccc1N | 727563 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N] | c15cc(Cl)ccc1N.C3CC6.C2(=O)C4.CO3.N26.O45 |
COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 | 18628 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc2c(c1)OCO2.c15ccc7cc1.C47=O.CO5.N46 |
Cc1ccccc1-c1noc(=O)n1CCN1CCOC1=O | 937138 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][N][C][C][O][C][Ring1][Branch1][=O] | Cc1ccccc14.c14noc(=O)n12.N13CCOC1=O.C2C3 |
Cc1noc(-c2ccccc2)c1C(=O)C(C#N)c1ccccn1 | 1476899 | [C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1noc5c13.c15ccccc1.C3(=O)C4C#N.c14ccccn1 |
C=CCc1ccc(OS(=O)(=O)c2ccc(C#N)cc2)c(OC)c1 | 284902 | [C][=C][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | O3S(=O)(=O)c1ccc(C#N)cc1.c15ccc3c4c1.C=CC5.O4C |
CN(C)C(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 | 332129 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc6cc1.N14CCOCC1.C6S4(=O)=O.CN3C.C35=O |
CCc1cc2c(=O)n(CC(O)COc3cccc(C)c3)cnc2s1 | 576130 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | c17cc2c(=O)n6cnc2s1.c15cccc(C)c1.C6C(O)C4.CC7.O45 |
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1-c1nccs1 | 264458 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][S][C][=N][C][=C][S][Ring1][Branch1] | Cc1cc3c(C)n15.n14cnc(C#N)n1.c15nccs1.C3(=O)C4 |
COc1coc(C(=O)Nc2nnc(C(C)C)s2)cc1=O | 523358 | [C][O][C][=C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][=C][C][Ring1][P][=O] | c14coc6cc1=O.c15nnc7s1.C36=O.C7(C)C.CO4.N35 |
CCc1nc(CCNc2nccc3c2C(=O)OC3(C)C)sc1C | 1216451 | [C][C][C][N][=C][Branch2][Ring1][Branch2][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C][S][C][=Ring2][Ring1][Ring2][C] | c15nccc2c1C(=O)OC2(C)C.c16nc7sc1C.C7C4.CC6.N45 |
CCc1cccc(CC)c1NC(=O)NC1CCC2(CC1)OCCO2 | 616548 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C16CCC2(CC1)OCCO2.c17cccc8c15.C34=O.CC7.C8C.N35.N46 |
Cc1noc(-c2ccc(C(=O)OC(C)C(=O)NC3CCCC3)cc2)n1 | 1801105 | [C][C][=N][O][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | c19ccc8cc1.Cc1noc9n1.C6(C)C5=O.C17CCCC1.C48=O.O46.N57 |
COc1ccc(Cc2nc3n(n2)CCC(C)C3)cc1 | 1255247 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | c15nc2n(n1)CCC(C)C2.c14ccc6cc1.CO4.C56 |
CC(C)OCCCNC(=O)c1cc2c(=O)n3ccccc3nc2s1 | 83333 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][S][Ring1][=C] | c18cc2c(=O)n3ccccc3nc2s1.C6CC7.CC5C.C48=O.O56.N47 |
CCC(C)c1ccccc1NC(=O)c1ccc(N)nn1 | 1141437 | [C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1] | c15ccccc13.c14ccc(N)nn1.CCC5C.C24=O.N23 |
CC(C)NC(=O)c1ccc(N2CC(C)OC(C)C2)nc1 | 409192 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][N][=C][Ring1][=C] | N15CC(C)OC(C)C1.c16ccc5nc1.CC4C.C36=O.N34 |
CCCC(NCc1c(F)cccc1F)C(=O)OC | 1262659 | [C][C][C][C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][O][C] | c15c(F)cccc1F.CCCC3C2=O.N34.C45.O2C |
COc1ccccc1NC(=O)Cn1cnc(C#N)n1 | 264362 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1] | c13ccccc14.n15cnc(C#N)n1.C2(=O)C5.CO3.N24 |
COc1ccc(OC)c(CC(=O)NCc2ccccc2C)c1 | 1878735 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc5c7c1.c18ccccc1C.C7C3=O.CO4.O5C.N36.C68 |
C1=COC(CNc2cccc(-n3ccnc3)c2)CC1 | 718141 | [C][=C][O][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | c15cccc7c1.C1=COC6CC1.n17ccnc1.C46.N45 |
O=C(c1cc(Br)c[nH]1)N1CCCC1c1ccccc1 | 490113 | [O][=C][Branch1][O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc(Br)c[nH]1.N12CCCC14.c14ccccc1.O=C23 |
CC1CN(C(=O)c2ccc(Cl)cc2N)CCO1 | 352597 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][Ring1][S] | c14ccc(Cl)cc1N.CC1CN3CCO1.C34=O |
O=c1cc(N2CCCC2)cnn1Cc1cscn1 | 1922192 | [O][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][N][Ring1][O][C][C][=C][S][C][=N][Ring1][Branch1] | O=c1cc3cnn14.N13CCCC1.c15cscn1.C45 |
O=C(NCCCO)C1CCCN(c2ncnc3[nH]ccc23)C1 | 881551 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] | c16ncnc2[nH]ccc12.C17CCCN6C1.C5CCO.O=C47.N45 |
NC(C(=O)NCCc1c(F)cccc1Cl)c1ccccc1 | 790005 | [N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c(F)cccc1Cl.c14ccccc1.NC4C2=O.C3C5.N23 |
CCOC(=O)N1CCC(OC(=O)c2ccccn2)CC1 | 1089519 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | N15CCC7CC1.c18ccccn1.C35=O.C48=O.CC6.O36.O47 |
CCc1ccc2c(=O)n(CCOc3cccc(N)c3)ccc2c1 | 1672691 | [C][C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c17ccc2c(=O)n6ccc2c1.c15cccc(N)c1.C6C4.CC7.O45 |
COCc1cc(C(=O)N(C)c2ccccn2)ccc1F | 1180214 | [C][O][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][F] | c17cc6ccc1F.c15ccccn1.C36=O.N35C.CO4.C47 |
Cc1cccc(CNC(=O)NCc2ccnc(OC3CCC3)c2)n1 | 1342172 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][=N][Ring2][Ring1][#Branch1] | Cc1cccc%10n1.c1%11ccnc6c1.C17CCC1.C45=O.C8%10.N48.N59.C9%11.O67 |
Cc1cc(C(=O)OCc2cnc(C)s2)cc(=O)[nH]1 | 1484462 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][P] | Cc1cc5cc(=O)[nH]1.c16cnc(C)s1.C35=O.O34.C46 |
Cn1cccc1CN1CCc2ccccc2C1CO | 1443750 | [C][N][C][=C][C][=C][Ring1][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][O] | N13CCc2ccccc2C1CO.Cn1cccc14.C34 |
CC(C)N(CC(N)=O)C(=O)Cc1ccc(Cl)c(Cl)c1 | 445114 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.C4C(N)=O.C2(=O)C5.CC3C.N234 |
CN(CCCC(=O)Nc1cccc(N)c1)c1ccccc1 | 1800246 | [C][N][Branch2][Ring1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(N)c1.C3CCC2=O.c14ccccc1.CN34.N25 |
Cc1cc(OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)ccc1Cl | 76365 | [C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch1][Cl] | Cc1cc6ccc1Cl.c17ccc8cc1.C5C3=O.C48=O.N4(C)C.O56.N37 |
Cc1nc(CNC(=O)C(C)Oc2ccc(C)c(C)c2)cs1 | 282350 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][S][Ring2][Ring1][Ring2] | c15ccc(C)c(C)c1.Cc1nc7cs1.C3(=O)C4C.C67.N36.O45 |
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