ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
45297 | O=C(Nc1ccc(F)cc1F)C1CCC(=O)N1Cc1cccs1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | c13ccc(F)cc1F.C14CCC(=O)N15.c16cccs1.O=C24.N23.C56 |
45298 | Nc1ccccc1SCC(=O)Nc1nnc(C(F)(F)F)s1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2] | Nc1ccccc16.c14nnc5s1.C3C2=O.C5(F)(F)F.S36.N24 |
45302 | OC(CSc1nccn1-c1ccccc1)C(F)(F)F | [O][C][Branch2][Ring1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | OC(C2)C(F)(F)F.c14nccn13.c13ccccc1.S24 |
45303 | Cc1cc(OC(=O)c2ccc(F)cc2)c2nncn2n1 | [C][C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][N][Ring1][Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc4c2nncn2n1.c15ccc(F)cc1.C35=O.O34 |
45304 | Cc1cc(OC(=O)c2cccs2)c2nncn2n1 | [C][C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][P] | Cc1cc4c2nncn2n1.c15cccs1.C35=O.O34 |
45305 | Cc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=N][N][C][=N][N][=C][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c15cc(C)nn2cnnc12.Cc1ccc6cc1.C46=O.O45 |
45306 | COC(=O)C(C)Sc1nccn1-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nccn14.c14ccccc1.C2(=O)C3C.CO2.S35 |
45307 | CC(C)(C)OC(=O)CSc1nccn1-c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nccn15.c15ccccc1.CC3(C)C.C2(=O)C4.O23.S46 |
45309 | COc1ccc(Cc2cccc(O)c2C#N)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][#N][C][=C][Ring1][S][O][C] | c16cccc(O)c1C#N.c13ccc5cc14.CO3.C56.O4C |
45312 | N#Cc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc5cc1.N15CCN4CC1.c16ccc(Cl)cc1.C46=O |
45316 | N#Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc5cc1.N15CCN4CC1.c16ccc(F)cc1.C46=O |
45317 | COc1cccc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c16ccc(C#N)cc1.c15cccc7c1.N14CCN6CC1.C47=O.CO5 |
45320 | O=C(c1ccccc1)N1C=CC(C(F)(F)F)=NCC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][C][Ring1][O] | N12C=CC(C(F)(F)F)=NCC1.c13ccccc1.O=C23 |
45321 | Cc1cc(C)c2c(NC(=O)Nc3cccc(F)c3)nn(C)c2n1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][N][Branch1][C][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c2c6nn(C)c2n1.c17cccc(F)c1.C45=O.N46.N57 |
45322 | Cc1cc(C)c2c(-n3cccc3)nn(CC#N)c2n1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Branch1][Ring2][C][C][#N][C][Ring1][=N][=N][Ring2][Ring1][C] | Cc1cc(C)c2c5nn4c2n1.n15cccc1.C4C#N |
45323 | CCNC(=O)Nc1ccc(-n2nc(C)c(C(=O)OCC)c2C)nc1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][Branch1][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][C][N][=C][Ring2][Ring1][C] | n1%10nc(C)c9c1C.c18ccc%10nc1.C45=O.C39=O.CC7.N47.N58.O36.C6C |
45324 | OC(CSc1ncnc2[nH]cnc12)C(F)(F)F | [O][C][Branch1][S][C][S][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ncnc2[nH]cnc12.OC(C3)C(F)(F)F.S34 |
45325 | OC(CCNc1cccc(C(F)(F)F)c1)C(F)(F)F | [O][C][Branch2][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | OC(CC2)C(F)(F)F.c13cccc4c1.C4(F)(F)F.N23 |
45326 | Cc1cc(Cl)ccc1NC(=O)Cn1cncn1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1] | Cc1cc(Cl)ccc13.n14cncn1.C2(=O)C4.N23 |
45327 | CC(=O)c1ccc(-n2cc(C(=O)c3ccccn3)nn2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.n17cc4nn1.c15ccccn1.CC6=O.C45=O |
45328 | CC(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][Ring1][P] | c14ccc5cc1.n15cc6nn1.c16ccccc1.CC4=O |
45330 | CC(=O)c1cnc(Oc2cc(Cl)ccc2Cl)nc1C | [C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][#C][C] | c15cnc3nc1C.c14cc(Cl)ccc1Cl.CC5=O.O34 |
45331 | O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1cccnc1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | n15c6nc2ccccc21.c17cccnc1.O=C3C5.C6(F)(F)F.N34.C47 |
45332 | FC(F)(F)c1nnc(-c2ccccc2)nc1N1CCOCC1 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c14nnc5nc13.c15ccccc1.N13CCOCC1.FC4(F)F |
45333 | CNc1nc(-c2ccccc2)nnc1C(F)(F)F | [C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F] | c13nc5nnc14.c15ccccc1.C4(F)(F)F.CN3 |
45334 | CN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F] | c13nc5nnc14.c15ccccc1.C4(F)(F)F.CN3C |
45336 | O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCCC1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][C][C][C][Ring1][Branch1] | n14c5nc2ccccc21.N13CCCC1.O=C3C4.C5(F)(F)F |
45337 | CC1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC(C)O1 | [C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | n15c6nc2ccccc21.CC1CN4CC(C)O1.C4(=O)C5.C6(F)(F)F |
45338 | COC(=O)c1cnn2c1C(=O)N(Cc1cccs1)CC2 | [C][O][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | c14cnn2c1C(=O)N5CC2.c16cccs1.C34=O.CO3.C56 |
45339 | COc1ccccc1Cn1c(C)nnc1-c1cnn(C)c1N | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N] | c12ccccc14.n13c5nnc1C.c15cnn(C)c1N.CO2.C34 |
45340 | Cc1nnc(-c2cnn(C)c2N)n1Cc1ccc(Cl)cc1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nnc5n13.c15cnn(C)c1N.c14ccc(Cl)cc1.C34 |
45341 | CSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1 | [C][S][C][N][=C][N][=C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring1][#C][N][=Ring2][Ring1][C] | c15nc2nccc6n2n1.c16ccc2c(c1)OCO2.CS5 |
45342 | Nc1nccc(-c2ccc(-n3cnc4ccccc43)cc2)n1 | [N][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][=N][Ring2][Ring1][Branch1] | n15cnc2ccccc21.Nc1nccc6n1.c16ccc5cc1 |
45343 | Cc1nnc(-c2cnn(C)c2N)n1Cc1ccccc1F | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nnc5n13.c15cnn(C)c1N.c14ccccc1F.C34 |
45344 | Cc1nnc(-c2cnn(C)c2N)n1CC1CCCO1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1nnc5n13.c15cnn(C)c1N.C14CCCO1.C34 |
45345 | Cc1nnc(-c2cnn(C)c2N)n1Cc1cccs1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1nnc5n13.c15cnn(C)c1N.c14cccs1.C34 |
45346 | c1ccc2c(c1)ncn2-c1ccc(-c2ccnc3ncnn23)cc1 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring1][#C] | c1ccc2c(c1)ncn24.c15ccnc2ncnn12.c14ccc5cc1 |
45347 | Cc1cc2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2n1 | [C][C][C][=C][N][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc2nccc7n2n1.n16cnc2ccccc21.c17ccc6cc1 |
45348 | CC(C)(C)c1ccc(Cn2cnc(C#N)c2C#N)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][N][C][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][#N][C][=C][Ring1][S] | n13cnc(C#N)c1C#N.c14ccc5cc1.CC4(C)C.C35 |
45349 | N#Cc1ncn(Cc2c(Cl)cccc2Cl)c1C#N | [N][#C][C][N][=C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=C][C][#N] | N#Cc1ncn3c1C#N.c14c(Cl)cccc1Cl.C34 |
45350 | CC(Oc1ccc2c(c1)OCO2)c1ccnc(N)n1 | [C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1] | c14ccc2c(c1)OCO2.c15ccnc(N)n1.CC35.O34 |
45352 | O=S(=O)(c1ccc(F)cc1)n1nccc1-c1ccc2c(c1)OCO2 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | O=S(=O)(c1ccc(F)cc1)n1nccc13.c13ccc2c(c1)OCO2 |
45353 | CC(=O)OC(C)c1ncc(C(F)(F)F)cc1Cl | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c14ncc5cc1Cl.C5(F)(F)F.CC2=O.C34C.O23 |
45354 | Cc1nc2c(Br)c(C)nn2c2c1CCC2 | [C][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1] | Cc1nc2c(Br)c(C)nn2c2c1CCC2 |
45355 | Cc1nc2ncnn2c(C)c1CC=Cc1ccccc1 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2ncnn2c(C)c14.C=3c1ccccc1.C4C=3 |
45356 | Cc1ccc(S(=O)(=O)c2cnc3cc(C)nn3c2N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][N][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S(=O)(=O)c2cnc3cc(C)nn3c2N)cc1 |
45357 | Cc1nc2nc(N)nn2c(C)c1CC=Cc1ccccc1 | [C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2nc(N)nn2c(C)c14.C=3c1ccccc1.C4C=3 |
45358 | CS(=O)(=O)c1cnc2c(-c3ccsc3)cnn2c1N | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=N][N][Ring1][#Branch2][C][=Ring1][=C][N] | CS(=O)(=O)c1cnc2c4cnn2c1N.c14ccsc1 |
45359 | Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(F)cc1 | [C][C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1c3c(=O)n(C)n1C2=O.c12ccc(F)cc1.C3CO |
45360 | Cc1c(CCO)c(=O)[nH]n1C(=O)c1ccc(F)cc1 | [C][C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][NH1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1c3c(=O)[nH]n1C2=O.c12ccc(F)cc1.C3CO |
45361 | COc1ccc(C(=O)n2c(C)c(CCO)c(=O)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring1] | C4(=O)n1c(C)c5c(=O)n1C.c13ccc4cc1.C5CO.CO3 |
45362 | Cc1c(CCO)c(=O)[nH]n1C(=O)c1c(F)cccc1F | [C][C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][NH1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | Cc1c3c(=O)[nH]n1C2=O.c12c(F)cccc1F.C3CO |
45363 | COc1ccc(C(=O)n2[nH]c(=O)c(CCO)c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][NH1][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C] | C4(=O)n1[nH]c(=O)c5c1C.c13ccc4cc1.C5CO.CO3 |
45364 | O=C(OCCC1Oc2cccnc2NC1=O)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Ring1][O][C][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C16Oc2cccnc2NC1=O.c15ccc(Cl)cc1.O=C35.C4C6.O34 |
45368 | COc1ccc(C(=O)COc2ccccc2C(N)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.c15ccccc17.C6(=O)C3.C7(N)=O.CO4.O35 |
45369 | Cc1nc(Sc2ncccn2)c(C#N)c(C)c1Br | [C][C][=N][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring1][S][Br] | Cc1nc3c(C#N)c(C)c1Br.c14ncccn1.S34 |
45370 | COc1ccc(C2=COc3ccccc3C(=O)N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc(C2=COc3ccccc3C(=O)N2)cc1.CO4 |
45371 | NC(=O)c1ccccc1OCC(=O)c1ccc(Cl)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccccc13.c15ccc(Cl)cc1.C2C5=O.NC4=O.O23 |
45372 | FC(F)(F)c1cccc(-c2ccn3ncnc3n2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][=C][C][C][=C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=Branch2][=C][Ring1][#C] | c15ccn2ncnc2n1.c14cccc5c1.FC4(F)F |
45374 | COC(=O)c1ccccc1Oc1ccc(NS(C)(=O)=O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | c17ccccc13.c14ccc6cc1.S5(C)(=O)=O.C27=O.CO2.O34.N56 |
45375 | COC(=O)c1cc2c(N3CCCCC3)nc(N)nc2s1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][=C][Ring1][=N][S][Ring1][S] | c16cc2c5nc(N)nc2s1.N15CCCCC1.C46=O.CO4 |
45377 | Clc1ccc2oc(SCc3cccnc3)nc2c1 | [Cl][C][=C][C][=C][O][C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P] | Clc1ccc2oc6nc2c1.c15cccnc1.S46.C45 |
45378 | CSc1nsc(CC=Nc2ccc(O)cc2C)c1C#N | [C][S][C][=N][S][C][Branch1][S][C][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][#N] | C3C=Nc1ccc(O)cc1C.c14nsc3c1C#N.CS4 |
45379 | CN(C)c1nnnn1-c1ncc(C(F)(F)F)cc1Cl | [C][N][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c14ncc3cc1Cl.c12nnnn14.C3(F)(F)F.CN2C |
45380 | COCc1nc2oc3ccc(C)cc3c(=O)c2cc1C(=O)OC | [C][O][C][C][=N][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=C][Ring1][S][C][=Branch1][C][=O][O][C] | c17nc2oc3ccc(C)cc3c(=O)c2cc16.C46=O.CO5.C57.O4C |
45381 | COC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C | [C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Ring1][N][N][=C][Ring1][S][C] | c15cc2c(=O)c3cc(C)ccc3oc2nc1C.C45=O.CO4 |
45382 | Cc1ccc2oc3ncc(C(=O)NC(C)(C)C)cc3c(=O)c2c1 | [C][C][=C][C][=C][O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2oc3ncc6cc3c(=O)c2c1.C5(C)(C)C.C46=O.N45 |
45383 | O=c1[nH]nc(CNc2ccc(F)cc2F)c2ccccc12 | [O][=C][NH1][N][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | O=c1[nH]nc5c2ccccc12.c14ccc(F)cc1F.C35.N34 |
45384 | CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][NH1][Ring1][#C] | c16c(Cl)cccc1Cl.c14cc5c[nH]1.C34=O.C56=O.CN3 |
45385 | CNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][N][Ring1][#C][C] | c16cccc(Cl)c1Cl.c14cc5cn1C.C34=O.C56=O.CN3 |
45386 | Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(N)=O | [C][N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C][C][Branch1][C][N][=O] | c15cccc(Cl)c1Cl.Cn1cc4cc13.C45=O.C3(N)=O |
45387 | NC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][NH1][Ring1][#C] | c15cccc(Cl)c1Cl.c13cc4c[nH]1.NC3=O.C45=O |
45388 | COC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O] | c14cccn5c1=O.c16ccc(Cl)c(Cl)c1.C34=O.CO3.C56 |
45389 | COC(=O)c1cccn(Cc2c(Cl)cccc2Cl)c1=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C][=O] | c14cccn5c1=O.c16c(Cl)cccc1Cl.C34=O.CO3.C56 |
45390 | CNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O] | c14cccn5c1=O.c16ccc(Cl)c(Cl)c1.C34=O.CN3.C56 |
45391 | CN(C)C(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O] | c14cccn5c1=O.c16ccc(Cl)c(Cl)c1.CN3C.C34=O.C56 |
45392 | CNC(=O)c1cccn(Cc2c(Cl)cccc2Cl)c1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C][=O] | c14cccn5c1=O.c16c(Cl)cccc1Cl.C34=O.CN3.C56 |
45393 | COC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][P][=O] | c14cccn5c1=O.c16cccc7c1.C7(F)(F)F.C34=O.CO3.C56 |
45394 | COC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=C][=O] | c14cccn5c1=O.c16cccc(Cl)c1.C34=O.CO3.C56 |
45395 | CNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][P][=O] | c14cccn5c1=O.c16cccc7c1.C7(F)(F)F.C34=O.CN3.C56 |
45396 | CN(C)C(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][P][=O] | c14cccn5c1=O.c16cccc7c1.C7(F)(F)F.CN3C.C34=O.C56 |
45397 | O=C(c1cccn(Cc2cccc(Cl)c2)c1=O)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14cccn5c1=O.c16cccc(Cl)c1.N13CCOCC1.O=C34.C56 |
45398 | O=C(Nc1ccccc1)c1cccn(Cc2ccccc2)c1=O | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15cccn6c1=O.c14ccccc1.c17ccccc1.O=C35.N34.C67 |
45400 | O=C(Nc1ccc(F)cc1F)c1cccn(Cc2ccccc2)c1=O | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c14ccc(F)cc1F.c15cccn6c1=O.c17ccccc1.O=C35.N34.C67 |
45401 | CN(C(=O)c1cccn(Cc2ccccc2)c1=O)c1ccccc1 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccn6c1=O.c17ccccc1.c14ccccc1.CN34.C35=O.C67 |
45402 | COC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#C] | c14ccc(=O)n5c1.c16ccc(Cl)cc1.C34=O.CO3.C56 |
45403 | CN(C)C(=O)Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O] | c15cccn6c1=O.c17ccc(Cl)c(Cl)c1.CN3C.C34=O.N45.C67 |
45404 | O=C1c2ccccc2OCC12COC(c1ccccc1)OC2 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][N] | O=C1c2ccccc2OCC12COC3OC2.c13ccccc1 |
45405 | O=C1c2ccccc2OCC12COC(c1ccc(Cl)cc1)OC2 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#Branch2][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][Ring1][=N] | O=C1c2ccccc2OCC12COC3OC2.c13ccc(Cl)cc1 |
45406 | O=C1c2ccccc2SCC12COC(c1ccccc1)OC2 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][N] | O=C1c2ccccc2SCC12COC3OC2.c13ccccc1 |
45407 | COc1ccc2cc(NC(=O)c3ccccc3)c(=O)oc2c1 | [C][O][C][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2cc6c(=O)oc2c1.c17ccccc1.C47=O.CO5.N46 |
45408 | COc1ccc(C(=O)Nc2cc3ccc(O)cc3oc2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch1] | c16cc2ccc(O)cc2oc1=O.c15ccc7cc1.C47=O.CO5.N46 |
45409 | CC(Oc1ccc(Cl)cc1)c1ccnc(Cn2cncn2)n1 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][N] | c14ccc(Cl)cc1.c16ccnc7n1.n15cncn1.CC36.O34.C57 |
45412 | O=C(Nc1cccc(Cl)c1)OCc1cn(-c2ccccc2)nn1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c16cccc(Cl)c1.c17cn8nn1.c18ccccc1.O=C34.N46.O35.C57 |
45413 | O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2ccccc2)nn1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c16ccc(Cl)cc1.c17cn8nn1.c18ccccc1.O=C34.N46.O35.C57 |
45414 | Cn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][#N][=C][Ring1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nc2c(C#N)c13.c14ccccc1.C2(F)(F)F.S34 |
45415 | CC(C)(C)C(=O)OCc1cn(-c2ccccc2)nn1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | CC(C)(C)C3=O.c15cn6nn1.c16ccccc1.O34.C45 |
45416 | CC(C)CC(=O)OCc1cn(-c2ccccc2)nn1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | CC(C)CC3=O.c15cn6nn1.c16ccccc1.O34.C45 |
45417 | Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccccc1 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][#N][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nc2c(C#N)c1S(=O)(=O)c1ccccc1.C2(F)(F)F |
45418 | Cc1ccc(S(=O)(=O)c2c(C#N)c(C(F)(F)F)nn2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S(=O)(=O)c2c(C#N)c3nn2C)cc1.C3(F)(F)F |
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