SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cccc(N2CCN(c3cc(C)cc4ncnn34)CC2)c1 | 439873 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=C][C][Branch1][C][C][=C][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cc(C)cc2ncnn12.Cc1cccc6c1.N16CCN5CC1 |
COc1cc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc(OC)c1 | 1797850 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | N18Cc2ccccc2C1=O.c15cc6cc7c1.C4(=O)C8C.CO5.N47.O6C |
CCOC(=O)C(N)c1ccc(-c2ccccc2)cc1 | 452528 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc6cc1.c16ccccc1.C3(=O)C5N.CC4.O34 |
CCCC1CN(C(=O)Nc2ccn(CCc3ccncc3)n2)CCO1 | 1318658 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=Ring1][=N][C][C][O][Ring2][Ring1][=Branch1] | C18CN4CCO1.c16ccn7n1.c19ccncc1.CCC8.C45=O.C7C9.N56 |
CCCC(=O)N1CCCC1C(=O)NC1CCCOc2ccccc21 | 933929 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N4C1CCCOc2ccccc21.N13CCCC15.CCCC3=O.C45=O |
O=C(N=c1[nH]ncn1-c1ccccc1)c1c(F)c(F)cc(F)c1F | 1538573 | [O][=C][Branch1][P][N][=C][NH1][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c12c(F)c(F)cc(F)c1F.O=C2N=c1[nH]ncn13.c13ccccc1 |
CSc1ncccc1C(=O)N(CCO)C1CC1 | 469861 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1] | c16ncccc15.C25=O.N234.C3CO.C14CC1.CS6 |
CC(C)NC(=O)C(NC(=O)c1cc2sccc2[nH]1)C(C)C | 1167958 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][Branch1][C][C][C] | c17cc2sccc2[nH]1.C3(=O)C6C(C)C.CC5C.C47=O.N35.N46 |
COc1cccc2c1CCN(C(=O)NCC1(C)CCCO1)C2 | 1932341 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][Ring1][S] | c15cccc2c1CCN3C2.C17(C)CCCO1.C34=O.CO5.N46.C67 |
CCCc1ccc(C(=O)CCC(=O)N2CCCC2)cc1 | 562707 | [C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P] | c15ccc4cc1.C4(=O)CCC3=O.N13CCCC1.CCC5 |
COc1ccc(C(=O)N2CCCCC2C(N)=O)cc1Br | 497678 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][P][Br] | c14ccc6cc1Br.N13CCCCC15.C36=O.C5(N)=O.CO4 |
Cc1ccc(OC(C)C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 | 341045 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2] | c16c[nH]c(=O)[nH]c1=O.Cc1ccc5cc1.C4(C)C3=O.O45.N36 |
CC(C)(C)c1csc(C2CCCCN2C(=O)c2ncccn2)n1 | 1021724 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | C16CCCCN13.c15csc6n1.c14ncccn1.CC5(C)C.C34=O |
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCC(=O)NC1 | 1334008 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1] | Cc1nn7c(C)c16.C15CCC(=O)NC1.c17ccccc1.C35=O.C46.N34 |
COc1ccc(OC)c(CNc2cn[nH]c(=O)c2Cl)c1 | 370843 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][C][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][Cl][=C][Ring2][Ring1][C] | c13ccc4c7c1.c16cn[nH]c(=O)c1Cl.CO3.O4C.C57.N56 |
O=C(CNC(=O)c1c(-n2cccc2)sc2c1CCCC2)NC1CC1 | 1867004 | [O][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | c17c8sc2c1CCCC2.n18cccc1.O=C3C5.C47=O.C16CC1.N45.N36 |
CCNc1ncnc(Nc2ccccc2C(=O)OC)c1N | 537979 | [C][C][N][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P][N] | c15ncnc6c1N.c17ccccc18.C38=O.CC4.N45.N67.O3C |
Cc1ccc(OCC2CN(C(=O)c3ccccc3C)CCO2)cc1 | 355621 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.C18CN4CCO1.c17ccccc1C.C47=O.O56.C58 |
CSc1cccc(NC(=O)N(C)Cc2nccn2C(F)F)c1 | 1219337 | [C][S][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][=C][Ring2][Ring1][Ring2] | c19cccc6c1.c18nccn17.C34=O.N45C.C7(F)F.CS9.N36.C58 |
CC(C)Cc1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1 | 1886254 | [C][C][Branch1][C][C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][N][=N][Ring1][P] | c16ncc5c(N)n1.c14cccc(Cl)c1.CC(C)C6.C35=O.N34 |
CCn1c(SCC(=O)Oc2ccccc2C)nnc1-c1ccco1 | 1823917 | [C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][P][C][=C][C][=C][O][Ring1][Branch1] | n16c7nnc18.c14ccccc1C.c18ccco1.C5C3=O.CC6.S57.O34 |
COc1ccc(Oc2ccc(NC(=O)Cc3ccc[nH]3)cn2)cc1 | 1377094 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.c15ccc8cn1.c19ccc[nH]1.C4(=O)C9.CO6.O57.N48 |
COc1ccc(-c2nc(CNS(=O)(=O)N(C)C)n[nH]2)cc1 | 1269853 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=N][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.N4S(=O)(=O)N(C)C.c16nc5n[nH]1.CO3.C45 |
Cc1cc(NC(=O)CNC(C)(C)c2ccc3c(c2)OCO3)on1 | 808117 | [C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][N][=Ring2][Ring1][=Branch1] | c18ccc2c(c1)OCO2.Cc1cc7on1.C4(=O)C5.C68(C)C.N47.N56 |
CCn1cnc2cc(NC(=O)c3ccc(C)cc3)ccc21 | 38433 | [C][C][N][C][=N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n17cnc2cc5ccc21.c16ccc(C)cc1.C46=O.CC7.N45 |
CC(C(=O)Oc1cccc(F)c1)S(=O)(=O)c1ccc(F)cc1 | 747731 | [C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(C2=O)S(=O)(=O)c1ccc(F)cc1.c13cccc(F)c1.O23 |
Cn1cc(C(=O)NCc2cnn(-c3ccccc3)c2)ccc1=O | 1118087 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1cc6ccc1=O.c17cnn8c1.c18ccccc1.C46=O.N45.C57 |
CC(C(=O)NC1=CC2=CC=NC2C=C1)N1Cc2ccccc2C1=O | 1853657 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][Ring1][Branch1][C][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N3C1=CC2=CC=NC2C=C1.N14Cc2ccccc2C1=O.CC4C3=O |
CCCCn1nnc(C#N)c1-c1cccc(OC)c1 | 841098 | [C][C][C][C][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | n13nnc(C#N)c14.c14cccc2c1.CCCC3.O2C |
O=C(CCc1nc2ccc(F)cc2[nH]1)N1CCCC2(CCCO2)CC1 | 1573407 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O] | N13CCCC2(CCCO2)CC1.c14nc2ccc(F)cc2[nH]1.O=C3CC4 |
CC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12 | 43212 | [C][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][Ring1][O] | c15nn(C)c2nc3c(C)cccc3cc12.CC4=O.N45 |
c1ccc(CCNc2nc(N3CCCC3)c3nccnc3n2)cc1 | 1808600 | [C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | c15nc6c2nccnc2n1.c1ccc7cc1.N16CCCC1.C7C4.N45 |
Cc1ccc(NC(=O)N(C)C(C)CC#N)c(OCC2CCCO2)c1 | 1290569 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc8c6c1.C7(C)CC#N.C19CCCO1.C34=O.N47C.N38.O56.C59 |
Cc1cc(C)c(OC(=O)CSc2nncs2)c(C)c1 | 1160486 | [C][C][=C][C][Branch1][C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c4c(C)c1.c16nncs1.C3(=O)C5.O34.S56 |
CCn1nc(C)cc1C(=O)NC(C)c1nncn1C(C)C | 338569 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C] | n15nc(C)cc14.c17nncn16.C24=O.C37C.C6(C)C.CC5.N23 |
CCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1 | 298661 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][Ring1][P] | c17nc2ccccc2o1.c18cc(=O)[nH]c6n1.C4(=O)C8.CC5.O45.N67 |
C=CCNC(=O)c1cnc(N2CCC(C)CC2)nc1N | 1132504 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][N] | c16cnc5nc1N.N15CCC(C)CC1.C=CC4.C36=O.N34 |
Cn1c(SCc2cccc(C#N)c2)nnc1-c1cccnc1 | 238080 | [C][N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][N][=C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14cccc(C#N)c1.Cn1c5nnc16.c16cccnc1.S35.C34 |
CN(Cc1ccccc1)C(=O)COc1ccc2ccc(=O)oc2c1 | 1769409 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | c15ccc2ccc(=O)oc2c1.c17ccccc1.C3(=O)C4.CN36.C67.O45 |
Cc1nn(C)c(C)c1NC(=O)CNc1cc(Cl)c(C)c(Cl)c1 | 1289175 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c15cc(Cl)c(C)c(Cl)c1.Cc1nn(C)c(C)c14.C2(=O)C3.N24.N35 |
Cc1ccc(CNC(=O)NCc2noc(C)n2)c(OCC2CC2)c1 | 1295821 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc%11c6c1.c19noc(C)n1.C34=O.C1%10CC1.C7%11.N37.N48.C89.O56.C5%10 |
CCc1ccc(C(=O)C(C)N(C)C(C)CC#N)cc1 | 850565 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][C][=C][Ring1][P] | c15ccc4cc1.C4(=O)C2C.C3(C)CC#N.N23C.CC5 |
Cc1noc(CNC(=O)c2ccc(-n3ccnn3)cc2)n1 | 1349180 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][Ring2] | c16ccc8cc1.Cc1noc7n1.n18ccnn1.C46=O.C57.N45 |
Cc1nccc(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)n1 | 889863 | [C][C][=N][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.Cc1nccc6n1.C46=O.C578.C17CC1.N45 |
Cn1cc(C(O)CNC(=O)C(C)(C)C)c2ccccc21 | 1498407 | [C][N][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1cc5c2ccccc21.C3(=O)C(C)(C)C.C5(O)C4.N34 |
CNC(=O)c1[nH]nc2c1CN(Cc1cccc(SC)c1)CC2 | 1558049 | [C][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C][C][Ring1][#C] | c15[nH]nc2c1CN4CC2.c16cccc7c1.C35=O.CN3.C46.S7C |
Cc1cc(C(=O)Nc2c[nH]cc(Br)c2=O)oc1C | 1737082 | [C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][O][C][=Ring1][S][C] | c14c[nH]cc(Br)c1=O.Cc1cc5oc1C.C35=O.N34 |
O=C(OCc1ccccc1)N1CC(O)(C(F)(F)F)C1 | 1402310 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] | c16ccccc1.N13CC5(O)C1.C5(F)(F)F.O=C23.O24.C46 |
Cc1c(Cl)cccc1NC(=O)C(C)Sc1nncc(=O)n1N | 1883740 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][N] | Cc1c4cccc1Cl.c15nncc(=O)n1N.C2(=O)C3C.N24.S35 |
Cc1nc(-c2ccc3ccccc3n2)[nH]c(=O)c1C | 850463 | [C][C][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][NH1][C][=Branch1][C][=O][C][=Ring1][P][C] | c14ccc2ccccc2n1.Cc1nc4[nH]c(=O)c1C |
CC(=O)c1ccc(C(=O)N2CCC(OCc3ccccc3)CC2)s1 | 742122 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][S][Ring2][Ring1][Branch1] | N14CCC6CC1.c17ccc8s1.c19ccccc1.CC7=O.C48=O.O56.C59 |
Cc1ccc(-c2c(C)sc(NC(=O)C3CCCO3)c2C(N)=O)cc1 | 1788915 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Branch1][C][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][#Branch1] | c18c(C)sc5c17.Cc1ccc8cc1.C16CCCO1.C46=O.C7(N)=O.N45 |
CC1CCc2c(sc3ncnc(N4CCNC(=O)C4)c23)C1 | 164538 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch2][S][C][=N][C][=N][C][Branch1][N][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][S][Ring1][=N][C][Ring2][Ring1][Ring2] | CC1CCc2c(sc3ncnc5c23)C1.N15CCNC(=O)C1 |
CCn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O | 288428 | [C][C][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][P][=O] | n13cnc2c(cnn24)c1=O.c14cc(C)cc(C)c1.CC3 |
COc1ccc(Cl)cc1N1CC(C(=O)Nc2cccnc2)CC1=O | 282160 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=O] | c14ccc(Cl)cc17.N17CC6CC1=O.c15cccnc1.C36=O.CO4.N35 |
COC(=O)NCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1 | 1400880 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][S] | N15CCC8CC1.c18ccc7cc1.C6C5=O.C7(F)(F)F.C34=O.CO3.N46 |
COC(n1nnc2ccccc21)C(O)(c1ccccc1)c1ccccc1 | 113326 | [C][O][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14nnc2ccccc21.C34C56O.c15ccccc1.c16ccccc1.CO3 |
CC1CCCCC1NC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 | 653377 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | CC1CCCCC17.c16ccc8cc1.N15CCOCC1.C34=O.C58=O.N37.N46 |
CC(CCCO)NC(=O)NCCc1c[nH]c2cc(F)ccc12 | 1730369 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2cc(F)ccc12.CC5CCCO.C34=O.C6C7.N35.N46 |
CCC(C)NC(=O)c1cnc(-c2ccccc2)nc1N | 1132034 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c15cnc6nc1N.c16ccccc1.CCC4C.C35=O.N34 |
O=C(C1CCCN(C(=O)C2CC=CCC2)C1)N1CCOCC1 | 650234 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | C15CCCN4C1.C16CC=CCC1.N13CCOCC1.O=C35.C46=O |
CCc1nc(NC(=O)N(C)CC2Cc3ccccc3O2)nn1C | 644553 | [C][C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][N][Ring2][Ring1][Ring2][C] | C18Cc2ccccc2O1.c19nc7nn1C.C45=O.N56C.CC9.N47.C68 |
COC(=O)Nc1cccc(NCc2nsc(N(C)C)n2)c1 | 1341587 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][=C][Ring1][S] | c17cccc8c1.c19nsc6n1.C34=O.N6(C)C.CO3.N47.N58.C59 |
CCOC(=O)c1ccnc(Oc2cccc(N)c2)c1 | 1724482 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring1][=C] | c17ccnc5c1.c16cccc(N)c1.C37=O.CC4.O34.O56 |
CCOCCN1CCN(C(=O)c2csc(COC)n2)CC1C | 1372223 | [C][C][O][C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][S][C][Branch1][Ring2][C][O][C][=N][Ring1][Branch2][C][C][Ring1][S][C] | N17CCN3CC1C.c18csc9n1.C5C7.C38=O.CC4.O45.C69.O6C |
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(N)=O | 1587634 | [C][N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][S][C][C][Branch1][C][N][=O] | Cn1c6nnc17.c14ccc(Cl)cc1.C5C(N)=O.C36.O34.S57 |
COc1cc(C#N)ccc1OC(=O)c1sccc1C | 653753 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C] | c13cc(C#N)ccc14.c15sccc1C.C25=O.CO3.O24 |
COc1ccc(-c2nnc(NC(=O)c3cscn3)s2)cc1 | 1466579 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c18nnc6s1.c17cscn1.C47=O.CO5.N46 |
CNC(=O)COC(=O)CC(C)c1ccc(F)cc1 | 1226622 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C2(=O)CC5C.C3(=O)C4.CN3.O24 |
CCC1CN(C)c2ccccc2CN1C(=O)c1cccn1C | 1304532 | [C][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] | C15CN(C)c2ccccc2CN13.c14cccn1C.C34=O.CC5 |
CCCN(C)C(=O)c1cc(S(=O)(=O)NCC)ccc1F | 696036 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Ring1][N][F] | c16cc(S5(=O)=O)ccc1F.CCC3.N23C.C26=O.N45.C4C |
COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)n[nH]1 | 1574227 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2] | c14ncccc17.c16cc8n[nH]1.c18cccs1.N35C.C36=O.CO4.C57 |
Cc1cccc(C(=O)NCCC(=O)Nc2cccc3ncccc23)c1 | 284007 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | c17cccc2ncccc12.Cc1cccc8c1.C6CC5=O.C48=O.N46.N57 |
N#Cc1ccccc1NC(=O)CCCn1ccnc1 | 316721 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | N#Cc1ccccc13.C2(=O)CCC4.n14ccnc1.N23 |
O=c1c2ccccc2ncn1CC(O)COc1ccc(Cl)cc1 | 528103 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=c1c2ccccc2ncn15.c14ccc(Cl)cc1.C5C(O)C3.O34 |
Cc1ncsc1C(=O)Nc1ccc(-c2cc[nH]n2)cc1 | 526373 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.Cc1ncsc15.c16cc[nH]n1.C35=O.N34 |
O=C(NCC(O)c1ccc(Cl)cc1)c1ccc(F)cc1 | 529897 | [O][=C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14ccc(F)cc1.C3C5O.O=C24.N23 |
CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1C(C)C | 26076 | [C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring2][Ring1][C][C][Branch1][C][C][C] | c15c(C)cccc1C.n16c7nnc18.C4C3=O.C7(C)C.CC6.S48.N35 |
C#CCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C | 57490 | [C][#C][C][N][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C] | c16c(F)cccc1Cl.c15c6noc1C.C#CC4.C35=O.N34 |
CCOC(=O)C(C)NC(=O)Cc1ccc(C)c(OC)c1 | 657436 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | c17ccc(C)c5c1.C2(=O)C6C.C3(=O)C7.CC4.O24.N36.O5C |
CCN(CCc1ccncc1)C(=O)c1cc(OC)c(OC)cc1N | 807307 | [C][C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N] | c17cc3c4cc1N.c18ccncc1.N256.C6C8.C27=O.CC5.O3C.O4C |
CCNC(=O)NCCS(=O)(=O)Nc1ccc(C)c(F)c1 | 1645646 | [C][C][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(C)c(F)c1.C5CS6(=O)=O.C23=O.CC4.N24.N35.N67 |
CCn1c(SCC(=O)c2ccc[nH]2)nnc1-c1cccc(OC)c1 | 179340 | [C][C][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=N][N][=C][Ring1][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | n16c7nnc18.c18cccc3c1.c15ccc[nH]1.C4C5=O.CC6.S47.O3C |
CCOC1CCN(C(=O)c2oc3ccccc3c2C)C2CCOC12 | 1514183 | [C][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][C][C][O][C][Ring2][Ring1][Branch1][Ring1][Branch1] | C16CCN4C2CCOC12.c17oc2ccccc2c1C.C47=O.CC5.O56 |
Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)c1 | 153828 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)c(C)c1.c16ccc2c(c1)OCO2.N45.C46 |
O=C1C(NC(=O)C2(c3ccccc3)CCC2)CCN1c1ccccc1 | 923102 | [O][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C5CCN17.c18ccccc1.c17ccccc1.C168CCC1.C46=O.N45 |
CCOc1cc(C)c(C(=O)CCC(=O)OC)cc1C | 705647 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][#C][C] | c14cc(C)c5cc1C.C5(=O)CCC2=O.CC3.O34.O2C |
O=S(=O)(c1cncc(F)c1)N(CCO)C1CCc2ccccc21 | 1480684 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][Ring2][C][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N34C1CCc2ccccc21.O=S4(=O)c1cncc(F)c1.C3CO |
CCN1CCN(C(=O)C(C)Sc2nc3ccccc3o2)CC1 | 825012 | [C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | c17nc2ccccc2o1.N15CCN4CC1.C4(=O)C6C.CC5.S67 |
Cc1nccn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1 | 1830109 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | c16ccc2c(c1)OCO2.c17ccc5cn1.Cc1nccn17.C46=O.N45 |
O=C(NCc1nncn1C1CC1)c1ccnc(OC2CCC2)c1 | 1376476 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c17ccnc4c1.c18nncn19.C15CCC1.O=C37.C19CC1.N36.C68.O45 |
CN(CC1CCCO1)C(=O)NCCc1cnn(-c2ccccc2)c1 | 1885010 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c18cnn9c1.c19ccccc1.C17CCCO1.CN35.C34=O.C6C8.C57.N46 |
Cc1cc(C(=O)NC2CCSc3ccccc32)c(C)o1 | 1775478 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | N4C1CCSc2ccccc21.Cc1cc5c(C)o1.C45=O |
CC(C)NC(=O)NC1(c2cccc(Br)c2)CC1 | 1166287 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c17cccc(Br)c1.C167CC1.CC5C.C34=O.N35.N46 |
O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F | 83977 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17cn2cccnc2n1.c15ccc7cc1.c16ccccc1F.O=C46.N45 |
Cc1cccc(C(=O)Nc2nn(C)c3c2C(C)CC(=O)N3)c1 | 465496 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c15nn(C)c2c1C(C)CC(=O)N2.Cc1cccc6c1.C46=O.N45 |
COc1ccc(CNC(=O)COc2ccc(C#N)c(F)c2)cc1 | 1685016 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc(C#N)c(F)c1.c15ccc8cc1.C3(=O)C4.CO5.C78.N37.O46 |
Cc1ccccc1C(=O)N(C)CC(=O)NC(C)(C)C | 350457 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccccc16.C4C3=O.C5(C)(C)C.C26=O.N24C.N35 |
CC(C)(C)n1cc(CNCc2cccnc2-n2cccn2)cn1 | 657201 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][Ring1] | c17cccnc18.n15cc6cn1.n18cccn1.CC5(C)C.C36.N34.C47 |
CN(C)c1ccc(C(=O)NC2CCc3c(O)cccc32)cc1 | 1124023 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | N4C1CCc2c(O)cccc21.c15ccc6cc1.CN5C.C46=O |
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