ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
13281 | O=C(NC1CCC(NC(=O)c2ccncc2)CC1)c1ccncc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C15CCC6CC1.c18ccncc1.c17ccncc1.O=C37.C48=O.N35.N46 |
13282 | O=C(NCc1ccccc1)C(O)(c1ccccc1)c1ccccc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2C56O.c14ccccc1.c15ccccc1.c16ccccc1.N23.C34 |
13284 | CCC(C)NC(=O)c1ccccc1C(=O)NC(C)CC | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C] | c16ccccc17.CCC4C.C5(C)CC.C26=O.C37=O.N24.N35 |
13285 | CC(=O)N1c2ccc(N)cc2C(C)(c2ccccc2)CC1(C)C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][Branch1][C][C][C] | N13c2ccc(N)cc2C(C)(c2ccccc2)CC1(C)C.CC3=O |
13286 | CCN(CC)S(=O)(=O)c1ccc(C(C)=O)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc5cc1.N234.C5(C)=O.CC2.C3C |
13287 | COc1cc2nc(-c3ccccc3)oc(=O)c2cc1OC | [C][O][C][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2nc6oc(=O)c2cc15.c16ccccc1.CO4.O5C |
13288 | CCOc1nc(NC(C)(C)CO)nc(OCC)n1 | [C][C][O][C][=N][C][Branch1][O][N][C][Branch1][C][C][Branch1][C][C][C][O][=N][C][Branch1][Ring2][O][C][C][=N][Ring1][#C] | c14nc5nc7n1.C6(C)(C)CO.CC2.O24.N67.O35.C3C |
13289 | Cc1cc(Nc2cccc(C(F)(F)F)c2)n2nnnc2n1 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][N][=N][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc3n2nnnc2n1.c14cccc5c1.C5(F)(F)F.N34 |
13290 | COc1ccc(Nc2cc(C)nc3nnnn23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][C][=N][C][=N][N][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring1][P] | c15cc(C)nc2nnnn12.c14ccc6cc1.CO4.N56 |
13291 | COc1ccccc1Nc1cc(C)nc2nnnn12 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][C][=N][C][=N][N][=N][N][Ring1][#Branch2][Ring1][Branch1] | c14cc(C)nc2nnnn12.c13ccccc15.CO3.N45 |
13292 | CCOC(=O)c1ccc(Nc2cc(C)nc3nnnn23)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][C][=N][C][=N][N][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring1][P] | c16cc(C)nc2nnnn12.c18ccc7cc1.C48=O.CC5.O45.N67 |
13293 | N#Cc1c(N)n(CCO)c2nc3ccccc3nc12 | [N][#C][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][#Branch2] | N#Cc1c(N)n4c2nc3ccccc3nc12.C4CO |
13294 | CCOc1ccc(Nc2cc(C)nc3nnnn23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][C][=N][C][=N][N][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring1][P] | c16cc(C)nc2nnnn12.c15ccc7cc1.CC4.O45.N67 |
13295 | N#Cc1c(N)n(-c2ccccc2O)c2nc3ccccc3nc12 | [N][#C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2] | N#Cc1c(N)n4c2nc3ccccc3nc12.c14ccccc1O |
13296 | CCOc1ccccc1Nc1cc(C)nc2nnnn12 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][C][=N][C][=N][N][=N][N][Ring1][#Branch2][Ring1][Branch1] | c15cc(C)nc2nnnn12.c14ccccc16.CC3.O34.N56 |
13297 | N#Cc1c(N)n(-c2ccccc2N)c2nc3ccccc3nc12 | [N][#C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2] | N#Cc1c(N)n4c2nc3ccccc3nc12.c14ccccc1N |
13298 | Cc1nnc(SCC(=O)n2c(C)c(C)c3ccccc32)s1 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][S][Ring2][Ring1][Ring2] | C4C(=O)n1c(C)c(C)c2ccccc21.Cc1nnc5s1.S45 |
13301 | CC(=O)Nc1ccc(Nc2cc(C)nc3nnnn23)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][C][=N][C][=N][N][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring1][P] | c15cc(C)nc2nnnn12.c16ccc7cc1.CC4=O.N46.N57 |
13302 | CCOC(=O)c1ccccc1Nc1cc(C)nc2nnnn12 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][C][=N][C][=N][N][=N][N][Ring1][#Branch2][Ring1][Branch1] | c15cc(C)nc2nnnn12.c17ccccc16.C37=O.CC4.O34.N56 |
13303 | Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.N14CCN5CC1.c18ccco1.C6C4=O.C58=O.O67 |
13304 | Cc1cccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.N13CCN6CC1.C4C3=O.S6(C)(=O)=O.O45 |
13305 | Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.N14CCN5CC1.c18cccs1.C6C4=O.C58=O.O67 |
13306 | COc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c17ccc8cc1.N14CCN5CC1.c19ccco1.C6C4=O.C59=O.CO7.O68 |
13307 | Cc1cc(C)n(-c2cc(N3CCOCC3)ncn2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.c15cc4ncn1.N14CCOCC1 |
13308 | Clc1cccc(-c2nc(-c3cccnc3)no2)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P] | Clc1cccc4c1.c14nc5no1.c15cccnc1 |
13309 | Clc1cccc(-c2nc(-c3ccncc3)no2)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P] | Clc1cccc4c1.c14nc5no1.c15ccncc1 |
13310 | Clc1cccc(-c2nc(-c3ccccn3)no2)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P] | Clc1cccc5c1.c15nc4no1.c14ccccn1 |
13311 | Brc1ccccc1-c1nc(-c2ccccn2)no1 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | Brc1ccccc14.c14nc3no1.c13ccccn1 |
13313 | CCOC(=O)N1CCN(C(=O)C2CCCCC2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCN5CC1.C17CCCCC1.C34=O.C57=O.CC6.O36 |
13315 | Clc1ccc(-c2nc(-c3ccncc3)no2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P] | Clc1ccc4cc1.c14nc5no1.c15ccncc1 |
13316 | Clc1ccc(-c2nc(-c3ccccn3)no2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P] | Clc1ccc5cc1.c15nc4no1.c14ccccn1 |
13317 | COc1cccc(OC)c1C(=O)Nc1nnc(C2CCCCC2)s1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c14cccc5c17.c16nnc8s1.C18CCCCC1.C37=O.CO4.O5C.N36 |
13318 | CSc1nnc2c(n1)OC(C)N(C(C)=O)c1ccccc1-2 | [C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | c14nnc2c(n1)OC(C)N3c1ccccc1-2.C3(C)=O.CS4 |
13320 | COc1cc(=O)n(C)c2c(OCC3OC(C)(C)OC3(C)C)cccc12 | [C][O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch2][Ring1][Ring2][O][C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][P] | c15cc(=O)n(C)c2c6cccc12.C17OC(C)(C)OC1(C)C.CO5.O46.C47 |
13321 | COCc1nnc(NS(=O)(=O)Cc2ccccc2)s1 | [C][O][C][C][=N][N][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S] | c16nnc5s1.c17ccccc1.S4(=O)(=O)C7.CO3.C36.N45 |
13322 | COc1c2c(nc3occc13)C(CCC(C)(C)O)(OC)C(O)CC2 | [C][O][C][=C][C][=Branch1][O][=N][C][O][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][Branch1][Ring1][O][C][C][Branch1][C][O][C][C][Ring2][Ring1][Branch1] | c15c2c(nc3occc13)C4(CCC(C)(C)O)C(O)CC2.CO5.O4C |
13323 | COc1cc(OC)cc(C(=O)Nc2nnc(C3CCCCC3)s2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][=C][Ring2][Ring1][=Branch1] | c15cc6cc8c1.c17nnc9s1.C19CCCCC1.C48=O.CO5.O6C.N47 |
13324 | COCc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1 | [C][O][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring1][P] | c17ccc2c(c1)OCO2.c18nnc6s1.C47=O.CO5.C58.N46 |
13325 | Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c14nc2c(s1)CCCC2.Cc1onc6c15.c16ccccc1.C35=O.N34 |
13326 | Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2] | Cc1onc7c15.c17ccccc1.c14nnc6s1.C35=O.C6(C)C.N34 |
13327 | COCc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1 | [C][O][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][S][Ring2][Ring1][Ring2] | c17c9noc1C.c18nnc6s1.c19ccccc1.C47=O.CO5.C58.N46 |
13328 | COCc1nnc(NC(=O)CC(C)c2ccccc2)s1 | [C][O][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P] | c16nnc5s1.C3(=O)CC7C.c17ccccc1.CO4.C46.N35 |
13329 | Cc1ccc(C=c2sc3nc(-c4ccncc4)nn3c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C=c2sc3nc5nn3c2=O)cc1.c15ccncc1 |
13330 | CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1C | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][O][C][Ring1][P][C] | N13c2ccccc2-c2nnc4nc2OC1C.CCCC3=O.S4C |
13331 | CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][O][C][Ring1][P][C] | N13c2ccccc2-c2nnc4nc2OC1C.CCC3=O.S4C |
13332 | CCSc1nnc2c(n1)OC(C)N(C(=O)CC)c1ccccc1-2 | [C][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | c15nnc2c(n1)OC(C)N3c1ccccc1-2.C3(=O)CC.CC4.S45 |
13333 | O=c1c(=Cc2ccco2)sc2nc(-c3ccccc3)nn12 | [O][=C][C][=Branch1][=Branch2][=C][C][=C][C][=C][O][Ring1][Branch1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][O] | O=c1c(=Cc2ccco2)sc2nc4nn12.c14ccccc1 |
13334 | O=c1c(=Cc2ccco2)sc2nc(-c3cccs3)nn12 | [O][=C][C][=Branch1][=Branch2][=C][C][=C][C][=C][O][Ring1][Branch1][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][#Branch2] | O=c1c(=Cc2ccco2)sc2nc4nn12.c14cccs1 |
13335 | Cc1ccc(C=c2sc3nc(-c4cccs4)nn3c2=O)o1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][Ring1][=N][=O][O][Ring2][Ring1][Ring2] | Cc1ccc(C=c2sc3nc5nn3c2=O)o1.c15cccs1 |
13336 | COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C] | c14nc(C)cc(C)c16.c13ccc5cc1.C6(N)=O.CO3.N45 |
13338 | O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cnnn2)cc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc(Cl)cc1.c15ccc6cc1.n16cnnn1.O=C35.N34 |
13339 | Cc1ccc(Nc2nc(C)cc(C)c2C(N)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C] | c13nc(C)cc(C)c15.Cc1ccc4cc1.C5(N)=O.N34 |
13340 | O=c1c(=CC=Cc2ccccc2)sc2nc(-c3cccnc3)nn12 | [O][=C][C][=Branch1][N][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][#Branch1][Ring1][O] | O=c1c(=CC=4)sc2nc5nn12.C=4c1ccccc1.c15cccnc1 |
13343 | COc1ccc(-c2nnc(-c3cccnc3)o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P][O][C] | c14ccc6cc15.c16nnc7o1.c17cccnc1.CO4.O5C |
13344 | COc1ccccc1OCc1nc(-c2cccnc2)no1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O] | c14ccccc15.c16nc7no1.c17cccnc1.CO4.O35.C36 |
13345 | CC(Sc1ccccn1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(N)(=O)=O)cc1.c15ccccn1.CC3C2=O.S35.N24 |
13346 | Cc1cc(C)nc(SCC(=O)Nc2nnc(CC(C)C)s2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc7n1.c15nnc6s1.C4C3=O.C6C(C)C.S47.N35 |
13347 | Cc1n[nH]c(SCC(=O)Nc2nnc(CC(C)C)s2)n1 | [C][C][=N][NH1][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | Cc1n[nH]c7n1.c15nnc6s1.C4C3=O.C6C(C)C.S47.N35 |
13348 | COc1ccc2c(c1)CCc1sc(NC(=O)c3cccnc3)nc1-2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=Ring1][=C][Ring2][Ring1][Ring1] | c15ccc2c(c1)CCc1sc6nc1-2.c17cccnc1.C47=O.CO5.N46 |
13349 | COc1ccc2c(c1)-c1nc(NC(=O)c3cccnc3)sc1CC2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][C][Ring2][Ring1][Ring1] | c15ccc2c(c1)-c1nc6sc1CC2.c17cccnc1.C47=O.CO5.N46 |
13350 | CC1(C)CC(CCC(=O)Nc2nncs2)C(=O)O1 | [C][C][Branch1][C][C][C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O][Ring1][P] | CC1(C)CC5C(=O)O1.C5CC3=O.c14nncs1.N34 |
13351 | COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C14C(=O)CC(C)(O)C5C16.c16ccc(C)cc1.C24=O.C35=O.CO2.O3C |
13352 | COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C14C(=O)CC(C)(O)C5C16.c16ccc(F)cc1.C24=O.C35=O.CO2.O3C |
13353 | COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1cccc(F)c1 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C14C(=O)CC(C)(O)C5C16.c16cccc(F)c1.C24=O.C35=O.CO2.O3C |
13354 | COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccccc1F | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C14C(=O)CC(C)(O)C5C16.c16ccccc1F.C24=O.C35=O.CO2.O3C |
13355 | N#Cc1nc(COc2ccccc2)oc1NCc1cccnc1 | [N][#C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][=N][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1nc7oc16.c14ccccc1.c18cccnc1.C37.O34.N56.C58 |
13356 | Cc1ccccc1OCc1nc(C#N)c(NCc2cccnc2)o1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][#C] | c17nc(C#N)c6o1.Cc1ccccc14.c18cccnc1.O34.C37.N56.C58 |
13357 | Cc1cccc(OCc2nc(C#N)c(NCc3cccnc3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][#C][=C][Ring2][Ring1][#Branch1] | c18nc(C#N)c7o1.Cc1cccc5c1.c19cccnc1.O45.C48.N67.C69 |
13358 | N#Cc1nc(COc2ccc(Cl)cc2)oc1NCc1cccnc1 | [N][#C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][=C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1nc7oc16.c14ccc(Cl)cc1.c18cccnc1.C37.O34.N56.C58 |
13359 | N#Cc1nc(COc2ccccc2Cl)oc1NCc1cccnc1 | [N][#C][C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][=Ring1][=C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1nc7oc16.c14ccccc1Cl.c18cccnc1.C37.O34.N56.C58 |
13360 | COc1ccc(OCc2nc(C#N)c(NCc3cccnc3)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c19nc(C#N)c8o1.c15ccc6cc1.c1%10cccnc1.CO5.O46.C49.N78.C7%10 |
13361 | COc1ccccc1OCc1nc(C#N)c(NCc2cccnc2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][#C] | c18nc(C#N)c7o1.c14ccccc15.c19cccnc1.CO4.O35.C38.N67.C69 |
13362 | N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][=Ring1][=C][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc7oc16.c14ccccc1Cl.c18ccco1.C37.O34.N56.C58 |
13363 | N#Cc1nc(COc2ccccc2F)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=Ring1][=C][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc7oc16.c14ccccc1F.c18ccco1.C37.O34.N56.C58 |
13364 | O=C(Nc1ccccc1)Nc1cccc2cccnc12 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cccnc12.c15ccccc1.O=C34.N35.N46 |
13365 | COc1ccc(OCc2nc(C#N)c(NCc3ccco3)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c19nc(C#N)c8o1.c15ccc6cc1.c1%10ccco1.CO5.O46.C49.N78.C7%10 |
13366 | N#Cc1nc(COc2ccccc2F)oc1N1CCC(C(N)=O)CC1 | [N][#C][C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=Ring1][=C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | N#Cc1nc7oc15.c14ccccc1F.N15CCC6CC1.C6(N)=O.C37.O34 |
13367 | Cc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N] | c16nc(C#N)c5o1.Cc1ccccc14.N15CCCC1.O34.C36 |
13368 | N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCC1 | [N][#C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][=C][N][C][C][C][C][Ring1][Branch1] | N#Cc1nc6oc15.c14ccc(Cl)cc1.N15CCCC1.C36.O34 |
13369 | COc1ccc(OCc2nc(C#N)c(N3CCCC3)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c18nc(C#N)c7o1.c15ccc6cc1.N17CCCC1.CO5.O46.C48 |
13370 | COc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N] | c17nc(C#N)c6o1.c14ccccc15.N16CCCC1.CO4.O35.C37 |
13372 | N#Cc1nc(COc2ccccc2F)oc1N1CCCCC1 | [N][#C][C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | N#Cc1nc6oc15.c14ccccc1F.N15CCCCC1.C36.O34 |
13373 | COc1cccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][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][Branch1] | c18ccc2c(c1)OCCO2.c16cccc7c1.C5C4=O.CO6.O57.N48 |
13375 | Cc1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S5(=O)=O)cc1.N13CCCCC1.C4C3=O.N45 |
13376 | CCC(C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1cccs1.c17ccc6cc1.CCC4C.C37=O.N34.N56 |
13377 | O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | S4(=O)(=O)c1cccs1.c16ccc5cc1.N13CCCC1.O=C36.N45 |
13378 | CCc1cc(C(=O)CCC(=O)OC)c(CC)s1 | [C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][C][C][S][Ring1][#C] | c14cc3c5s1.C3(=O)CCC2=O.CC4.O2C.C5C |
13379 | O=C(NCc1ccccn1)c1cc(-c2cccs2)nc2ccccc12 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c15cc7nc2ccccc12.c16ccccn1.c17cccs1.O=C35.N34.C46 |
13381 | O=C(NCC1CCCO1)c1cc(-c2cccs2)nc2ccccc12 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c15cc7nc2ccccc12.C16CCCO1.c17cccs1.O=C35.N34.C46 |
13382 | O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCCC1 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c14cc5nc2ccccc12.c15cccs1.N13CCCC1.O=C34 |
13383 | O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N1CCOCC1 | [O][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | n16ccc2ccccc2c1=O.N14CCOCC1.O=C3C6.C5C4=O.N35 |
13385 | CCOC(=O)CNc1c(-c2ccc(Cl)cc2)nc2cnccn12 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=N][C][=C][N][Ring1][S][Ring1][=Branch1] | c16c7nc2cnccn12.c17ccc(Cl)cc1.C3(=O)C5.CC4.O34.N56 |
13386 | CC(=O)Nc1c(O)cc(Br)c2nonc12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][Branch1][C][Br][C][=N][O][N][=C][Ring1][O][Ring1][Branch1] | c14c(O)cc(Br)c2nonc12.CC3=O.N34 |
13387 | COC(=O)CNc1c(-c2ccc(O)c(OC)c2)nc2cnccn12 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][=C][C][=N][C][=C][N][Ring2][Ring1][C][Ring1][=Branch1] | c16c7nc2cnccn12.c17ccc(O)c4c1.C3(=O)C5.CO3.N56.O4C |
13388 | CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2cnccn12 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][C][=N][C][=C][N][Ring1][S][Ring1][=Branch1] | c16c7nc2cnccn12.c17ccc(O)cc1.C3(=O)C5.CC4.O34.N56 |
13389 | O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccccc1 | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c(=O)[nH]c2ccsc2c1=O.O=C3CCC5.c16ccccc1.N34.C46 |
13390 | Cc1ccc(CNC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][#Branch1] | n16c(=O)[nH]c2ccsc2c1=O.Cc1ccc7cc1.C4(=O)CC6.C57.N45 |
13391 | O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccco1 | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | n15c(=O)[nH]c2ccsc2c1=O.O=C3CCC5.c16ccco1.N34.C46 |
13392 | O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccccc1 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c(=O)[nH]c2ccsc2c1=O.c16ccccc1.O=C3CC5.N34.C46 |
13393 | O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15c(=O)[nH]c2ccsc2c1=O.c14ccc(F)cc1.O=C3CCC5.N34 |
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