ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
35254 | COC(=O)C(CC(C)C)NC(=O)N1CCCCC1C | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | C2(=O)C5CC(C)C.N14CCCCC1C.C34=O.CO2.N35 |
35255 | CCC1(C(=O)c2ccccc2)C2c3ccccc3OC(=O)C21C(C)=O | [C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Ring1][O][Ring2][Ring1][Ring2][C][Branch1][C][C][=O] | C147C2c3ccccc3OC(=O)C215.c16ccccc1.C46=O.C5(C)=O.CC7 |
35256 | CCCc1nnc2c3cnn(-c4cccc(Cl)c4)c3ncn12 | [C][C][C][C][=N][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring2][Ring1][Ring1][Ring1][S] | c15nnc2c3cnn6c3ncn12.c16cccc(Cl)c1.CCC5 |
35257 | COc1cc2[nH]c3c(N4CCCC4)ncnc3c2cc1OC | [C][O][C][=C][C][NH1][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][O][C] | c15cc2[nH]c3c7ncnc3c2cc16.N17CCCC1.CO5.O6C |
35258 | N#Cc1nc(-c2ccco2)oc1N1CCCCCC1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1] | N#Cc1nc4oc13.N13CCCCCC1.c14ccco1 |
35259 | Cc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C] | c14cc(=O)c2cc(F)ccc2o1.Cc1ccc4cc1 |
35260 | O=C(NC1(C(=O)Nc2ccccc2)CCCCC1)c1cncc(O)c1 | [O][=C][Branch2][Ring1][=Branch2][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][#C][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | C157CCCCC1.c18cncc(O)c1.c16ccccc1.O=C38.C47=O.N35.N46 |
35261 | CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2cccnc2)c1C | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring2][Ring1][C][C] | c13c4c(C)n(NC5=O)c1C.c15cccnc1.CC3=O.C4(C)=O |
35262 | Cc1cc(C(=O)Nc2nccs2)c2cc(F)ccc2n1 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc5c2cc(F)ccc2n1.c14nccs1.C35=O.N34 |
35264 | COc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12 | [C][O][C][=C][C][=C][C][NH1][C][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][N][=C][N][=C][Ring1][#C][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | c15cccc2[nH]c3c6ncnc3c12.N16CCC7CC1.C7(N)=O.CO5 |
35265 | CC(=O)NC1C(=O)N(CCc2ccccc2)c2ccccc21 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | N3C1C(=O)N(CC4)c2ccccc21.c14ccccc1.CC3=O |
35267 | CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.c16ccccc1.CN34.C5CO.C36 |
35269 | CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Ring1][=N][N] | c17[nH]c2cc5c6cc2c1N.C37=O.CC4.O34.O5C.O6C |
35270 | Cc1coc2c1C(NC(=O)c1cccs1)CC(C)(C)C2 | [C][C][=C][O][C][=C][Ring1][Branch1][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] | Cc1coc2c1C(N3)CC(C)(C)C2.c14cccs1.C34=O |
35271 | COC(=O)C(NC(=O)N1CCN(c2ccccc2)CC1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][C] | C3(=O)C6C(C)C.N15CCN7CC1.c17ccccc1.C45=O.CO3.N46 |
35272 | COC(=O)C(Cc1ccccc1)NC(=O)N1CCC(C)CC1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | N14CCC(C)CC1.C2(=O)C5C6.c16ccccc1.C34=O.CO2.N35 |
35273 | Nn1c(C2CC2)nc2sc3c(c2c1=O)CCCC3 | [N][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][N][=O][C][C][C][C][Ring1][=Branch2] | Nn1c4nc2sc3c(c2c1=O)CCCC3.C14CC1 |
35274 | CCc1ccccc1NC(=O)NC(C)C(=O)OC | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C] | c17ccccc16.C5(C)C2=O.C34=O.CC7.N36.N45.O2C |
35275 | CCCc1nc2c3cnn(-c4ccc(C)c(Cl)c4)c3ncn2n1 | [C][C][C][C][N][=C][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][=N][N][=C][N][Ring1][P][N][=Ring2][Ring1][Ring2] | c15nc2c3cnn6c3ncn2n1.c16ccc(C)c(Cl)c1.CCC5 |
35276 | CCC(C)C(NC(=O)N1CCOCC1)C(=O)OC | [C][C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | CCC(C)C5C2=O.N14CCOCC1.C34=O.N35.O2C |
35277 | CCOC(=O)c1csc(-c2cc3cccc(OC)c3oc2=O)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Ring1][N][=O][=N][Ring2][Ring1][C] | c18cc2cccc6c2oc1=O.c17csc8n1.C47=O.CC5.O45.O6C |
35278 | CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1OC | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][O][C] | c16nc2ccccc2c(=O)n1OC.C3(=O)C5C.CC4.O34.S56 |
35279 | CCOC(=O)Oc1ccc2oc(C)c(C(=O)OCC)c2c1 | [C][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][O][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][O][=C][Ring1][#C] | c18ccc2oc(C)c9c2c1.C34=O.C59=O.CC6.O36.O48.O57.C7C |
35280 | N#Cc1nc(COc2cccc(Cl)c2)oc1NCC1CCCO1 | [N][#C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][=C][N][C][C][C][C][C][O][Ring1][Branch1] | N#Cc1nc8oc16.c14cccc(Cl)c1.C17CCCO1.C38.O34.N56.C57 |
35281 | Cc1ccc(C(=O)CC2(O)C(=O)Nc3cc(Cl)cc(Cl)c32)o1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][=N][O][Ring2][Ring1][Branch1] | C4(=O)CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21.Cc1ccc4o1 |
35282 | Cc1cccc2[nH]c3c(N4CCCCC4)ncnc3c12 | [C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1cccc2[nH]c3c5ncnc3c12.N15CCCCC1 |
35283 | Cc1cc(C(=O)NCc2cccnc2)c2cc(F)ccc2n1 | [C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc5c2cc(F)ccc2n1.c16cccnc1.C35=O.N34.C46 |
35284 | CCOc1ccc2nc(Nc3nccc(C)n3)nc(C)c2c1 | [C][C][O][C][=C][C][=C][N][=C][Branch1][=N][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][N][=C][Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2nc6nc(C)c2c1.c17nccc(C)n1.CC4.O45.N67 |
35286 | NC(=O)CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F | [N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | NC(=O)CS(=O)(=O)c1nc2ccccc2n13.c14ccccc1F.C34 |
35287 | CC1(C)Cc2nc3sc4c(=O)n(CCO)cnc4c3cc2CO1 | [C][C][Branch1][C][C][C][C][=N][C][S][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=N][C][=Ring1][#Branch2][C][=Ring1][=N][C][=C][Ring1][P][C][O][Ring2][Ring1][=Branch1] | CC1(C)Cc2nc3sc4c(=O)n5cnc4c3cc2CO1.C5CO |
35288 | CC(C)COn1c(SC(C)C(N)=O)nc2ccccc2c1=O | [C][C][Branch1][C][C][C][O][N][C][Branch1][O][S][C][Branch1][C][C][C][Branch1][C][N][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | O3n1c5nc2ccccc2c1=O.C4(C)C(N)=O.CC(C)C3.S45 |
35289 | Cc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][C][N][C][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1][C] | N14CCCn2c1nc1c2c(=O)n(C)c(=O)n1C.Cc1ccc4cc1C |
35290 | CCOc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N] | C17(C)Cc2ccccc2C(=O)O1.c15ccccc16.C37=O.CC4.O45.N36 |
35291 | CC(C)COC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][S][Ring1][N][O][Ring1][S] | C17C2C=CC3(CN8C(=O)C13)O2.c19cccs1.CC(C)C6.C57=O.O56.C89 |
35292 | CC(=O)c1cnc(Nc2nc(C)c3cccc(C)c3n2)nc1C | [C][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][C] | c15nc(C)c2cccc(C)c2n1.c16cnc4nc1C.CC6=O.N45 |
35293 | Cc1nc(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs1 | [C][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][=C][S][Ring2][Ring1][Branch1] | c15cccc(S4(=O)=O)c1.N14CCCCCC1.Cc1nc5cs1 |
35294 | COc1ccc(CCNc2oc(-c3ccco3)nc2C#N)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc8cc15.c17oc9nc1C#N.c19ccco1.C8C6.CO4.N67.O5C |
35295 | CCOc1ccc2[nH]c3c(N4CCCC4)ncnc3c2c1 | [C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][C][Ring1][=C][=C][Ring2][Ring1][C] | c16ccc2[nH]c3c7ncnc3c2c1.N17CCCC1.CC5.O56 |
35296 | COc1ccccc1-c1nc2c3cnn(C)c3ncn2n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=C][N][Ring1][#Branch2][N][=Ring1][=N] | c15nc2c3cnn(C)c3ncn2n1.c14ccccc15.CO4 |
35297 | COC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15C(=O)NCCN13.c14ccccc1.C2(=O)C5.C34=O.CO2 |
35298 | Cc1cccc(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O][=C][Ring2][Ring1][=Branch1] | c14nc2c(c(=O)[nH]c(=O)n2C)n16.Cc1cccc5c1.C6CO.N45 |
35299 | N#Cc1nc(-c2ccco2)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16ccco1.c15ccco1.N34.C35 |
35300 | Cc1cc2c(c(C)nn2-c2nc3ccccc3[nH]2)c(=O)o1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2] | Cc1cc2c(c(C)nn24)c(=O)o1.c14nc2ccccc2[nH]1 |
35301 | COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C13C(=O)OC(C)(C)C15.c14ccc(F)cc1.C5(C)C4=O.C23=O.CO2 |
35302 | CCN1CCOC(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O] | c15ccc2c(c1)OCCO2.N16CCOC7C1=O.C7C4=O.CC6.N45 |
35303 | CC(C)COC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Branch1][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#C][Ring1][O][O][Ring1][#C] | C17C2C=CC3(CN8C(=O)C13)O2.C18CCCC1.CC(C)C6.C57=O.O56 |
35304 | O=C(CN1C(=O)NC2NC(=O)NC21)NC1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | N15C(=O)NC2NC(=O)NC21.C14CCCCC1.O=C3C5.N34 |
35305 | COC(=O)C(C)NC(=O)Nc1ccc(C(C)=O)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c16ccc7cc1.C2(=O)C5C.C34=O.C7(C)=O.CO2.N35.N46 |
35306 | Cc1nc2c3cnn(-c4ccc(Cl)c(Cl)c4)c3ncn2n1 | [C][C][N][=C][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][=N][N][=C][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1nc2c3cnn5c3ncn2n1.c15ccc(Cl)c(Cl)c1 |
35307 | Cc1ccc2c(c1)[nH]c1c(N3CCC(C(N)=O)CC3)ncnc12 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][N][=C][N][=C][Ring1][#C][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)[nH]c1c4ncnc12.N14CCC5CC1.C5(N)=O |
35308 | COc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2[nH]c3c7ncnc3c2c1.c18ccco1.CO5.N67.C68 |
35309 | COc1cccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c12 | [C][O][C][=C][C][=C][C][NH1][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][N][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | c16cccc2[nH]c3c7ncnc3c12.N17CCc2ccccc2C1.CO6 |
35310 | CN(C)c1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][S][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c15nc3nc6n1.c14ccc(=O)n(C)n1.N16CCOCC1.CN5C.O34 |
35311 | COc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c17nc(C#N)c6o1.N16CCCC1.CO4.O5C |
35312 | COC(=O)C1(C(O)c2ccccc2O)CCCCC1 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][#C] | C145CCCCC1.c16ccccc1O.C34=O.C56O.CO3 |
35313 | CN(C)c1nc(C(N)=O)nc(N2CCOCC2)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][#C] | c13nc4nc5n1.N14CCOCC1.CN3C.C5(N)=O |
35314 | O=C(c1ccccc1)N1C=CC(c2c[nH]c3ccccc23)C=C1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][#C] | c16c[nH]c2ccccc12.N14C=CC6C=C1.c15ccccc1.O=C45 |
35315 | CC1CC(C)CN(c2ncc3c(n2)CC(c2ccco2)CC3=O)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][=O][C][Ring2][Ring1][#Branch1] | c14ncc2c(n1)CC5CC2=O.CC1CC(C)CN4C1.c15ccco1 |
35316 | Cc1nnc2c3cnn(-c4ccc(Cl)c(Cl)c4)c3ncn12 | [C][C][=N][N][=C][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][=N][N][=C][N][Ring2][Ring1][Ring2][Ring1][P] | Cc1nnc2c3cnn5c3ncn12.c15ccc(Cl)c(Cl)c1 |
35317 | COc1ccccc1C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O] | c15ncc2c(n1)CC(C)(C)CC2=O.c14ccccc16.C36=O.CO4.N35 |
35318 | COC(=O)C(NC(=O)Nc1cc(OC)cc(OC)c1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C] | c18cc5cc6c1.C2(=O)C7C(C)C.C34=O.CO2.N37.N48.O5C.O6C |
35319 | CCC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O | [C][C][C][Branch1][C][C][N][C][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][Ring2][=O] | N17CC23C=CC(O2)C6C3C1=O.c18ccccc1.CCC7C.C46=O.O45.C58 |
35320 | COC(=O)COC(=O)c1ccc(-n2nnnc2SC)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Ring1][=N] | c16ccc7cc1.n17nnnc18.C3(=O)C5.C46=O.CO3.O45.S8C |
35321 | COC(=O)C(C)NC(=O)N1CCN(c2cccc(Cl)c2)CC1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | N15CCN7CC1.c17cccc(Cl)c1.C3(=O)C6C.C45=O.CO3.N46 |
35323 | CC(=O)NC1C(=O)N(CCc2ccccc2)c2ccc(C)cc21 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | N3C1C(=O)N(CC4)c2ccc(C)cc21.c14ccccc1.CC3=O |
35324 | O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccco1 | [O][=C][Branch2][Ring1][O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | O=C3CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21.c13ccco1 |
35325 | COc1ccc2c(c1)[nH]c1c(N3CCOCC3)ncnc12 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][S] | c14ccc2c(c1)[nH]c1c5ncnc12.N15CCOCC1.CO4 |
35326 | Cc1ccccc1NC(=O)Cn1c(=O)n(C)c2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)n(C)c2ccccc21.Cc1ccccc14.C3(=O)C5.N34 |
35327 | COC(=O)C(C)NC(=O)Nc1ccc(Oc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c19ccc6cc1.c17ccccc1.C3(=O)C8C.C45=O.CO3.N48.N59.O67 |
35329 | CCOC(=O)C1C2C=CC3(CN(Cc4cccs4)C(=O)C13)O2 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][S][Ring1][N][O][Ring1][S] | C17C2C=CC3(CN8C(=O)C13)O2.c19cccs1.C57=O.CC6.O56.C89 |
35330 | CC1CCc2c(C(=O)Nc3nccs3)csc2C1 | [C][C][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][S][C][=Ring1][=N][C][Ring1][P] | CC1CCc2c6csc2C1.c15nccs1.C46=O.N45 |
35331 | CCN(CC)c1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 | [C][C][N][Branch1][Ring1][C][C][C][C][=C][N][Branch1][Branch2][C][=Branch1][C][=O][N][=Ring1][#Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][P] | c17cc2n(c(=O)n1)CCc1cc3c4cc1-2.N567.CC5.C6C.O3C.O4C |
35332 | Clc1ccc(-n2ncc3c2ncn2cnnc32)cc1Cl | [Cl][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][C][Cl] | n14ncc2c1ncn1cnnc21.Clc1ccc4cc1Cl |
35335 | Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][Branch1][C][C][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][#Branch1][C] | N14CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C.Cc1ccc4cc1C |
35337 | Fc1ccc(-n2ncc3c2ncn2nc(-c4cccnc4)nc32)cc1 | [F][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch2] | n15ncc2c1ncn1nc6nc21.Fc1ccc5cc1.c16cccnc1 |
35338 | N#Cc1nc(-c2cccc(Cl)c2)oc1NCC1CCCO1 | [N][#C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][N][N][C][C][C][C][C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16cccc(Cl)c1.C15CCCO1.N34.C35 |
35339 | CCc1nnc2c3cnn(-c4cccc(Cl)c4)c3ncn12 | [C][C][C][=N][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring2][Ring1][Ring1][Ring1][S] | c15nnc2c3cnn6c3ncn12.c16cccc(Cl)c1.CC5 |
35340 | CCC(C)C(NC(=O)NC1CCCC1)C(=O)OC | [C][C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C] | CCC(C)C5C2=O.C16CCCC1.C34=O.N35.N46.O2C |
35341 | Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3 | [N][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=C][=O][C][C][C][C][Ring1][=Branch2] | Nn1c4nc2sc3c(c2c1=O)CCCC3.c14cccs1 |
35342 | c1ccc(CCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1 | [C][=C][C][=C][Branch2][Ring1][S][C][C][C][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring1][#C][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] | c16nc2c3cnn8c3ncn2n1.c1ccc7cc1.c18ccccc1.C7C6 |
35343 | Cc1ccc(-n2ncc3c2ncn2c(C)nnc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | n14ncc2c1ncn1c(C)nnc21.Cc1ccc4c(C)c1 |
35344 | CCN1CCOC(CC(=O)Nc2cccc(OC)c2)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][C][=O] | N16CCOC7C1=O.c15cccc4c1.C7C3=O.CC6.N35.O4C |
35345 | CCCc1nnc(NC(=O)CCc2ccc(CC)o2)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1][S][Ring1][P] | c15nnc4s1.c16ccc7o1.C3(=O)CC6.CCC5.N34.C7C |
35346 | COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][Branch1][C][C][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][#Branch1] | N15CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C.c14ccc5cc1.CO4 |
35347 | COC(=O)CSc1nnnn1-c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccc(C)cc1.c15nnnn14.C2(=O)C3.CO2.S35 |
35348 | Cc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccco4)nc3C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | C18CC(=O)c2cnc6nc2C1.Cc1ccc8cc1.c17ccco1.C57=O.N56 |
35349 | Cc1cc(C)nc(SCC(=O)Nc2cccc3ncccc23)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c16cccc2ncccc12.Cc1cc(C)nc7n1.C5C4=O.S57.N46 |
35350 | Cc1coc2c1C(NC(=O)Nc1ccccc1)CCC2 | [C][C][=C][O][C][=C][Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S] | Cc1coc2c1C(N3)CCC2.c15ccccc1.C34=O.N45 |
35351 | CC(C)(C)OC(=O)N1CCCC1C(=O)NCCc1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCCC17.c18ccccc1.CC5(C)C.C23=O.C47=O.C6C8.O25.N46 |
35352 | COCc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14cnc2c1c(=O)n(C)c(=O)n2C.c15ccccc16.CO3.C35.C46 |
35353 | COc1ccc2nc(Nc3nccc(C)n3)nc(C)c2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][=N][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][N][=C][Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c14ccc2nc5nc(C)c2c1.c16nccc(C)n1.CO4.N56 |
35354 | CC1(C)CC(=O)c2cnc(N3CCc4ccccc43)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][#C][C][Ring2][Ring1][Branch1] | CC1(C)CC(=O)c2cnc5nc2C1.N15CCc2ccccc21 |
35355 | CC(C)(C)c1cc(C(=O)N2CCc3ccccc3C2)ccn1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][C] | N14CCc2ccccc2C1.c16cc5ccn1.CC6(C)C.C45=O |
35356 | COC(=O)C1C2C=CC3(CN(c4ccc(Cl)c(F)c4)C(=O)C13)O2 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][Ring1][=C][O][Ring2][Ring1][C] | C16C2C=CC3(CN7C(=O)C13)O2.c17ccc(Cl)c(F)c1.C56=O.CO5 |
35357 | CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1 | [C][S][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15nc2c(c(=O)n(C)c(=O)n2C)n13.c14ccc(C)cc1.CS5.C34 |
35358 | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCO | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][O] | Cn1c(=O)[nH]c(=O)c2c1nc3n24.N13CCCC1.C4CO |
35359 | Fc1cccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c1 | [F][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring1][#C][N][=Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | c17nc2c3cnn6c3ncn2n1.Fc1cccc7c1.c16ccccc1 |
35360 | COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCO)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=C][N][Ring1][=N][C][C][O][C][=C][Ring2][Ring1][=Branch1] | c16c2c(=O)n(C)c(=O)n(C)c2cn15.c14ccc6cc1.C5CO.CO4 |
35361 | CCOc1ccc2[nH]c3c(NCC(C)C)ncnc3c2c1 | [C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][N][C][C][Branch1][C][C][C][N][=C][N][=C][Ring1][O][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2[nH]c3c7ncnc3c2c1.C6C(C)C.CC4.O45.N67 |
35362 | COC(=O)C(NC(=O)Nc1ccc(OC)cc1OC)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][Branch1][C][C][C] | c18ccc5cc16.C2(=O)C7C(C)C.C34=O.CO2.N37.N48.O5C.O6C |
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