ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
49323 | CCOC(=O)Nc1nc2cc(C(=O)OC)n(C)c2s1 | [C][C][O][C][=Branch1][C][=O][N][C][=N][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][C][C][C][=Ring1][#Branch2][S][Ring1][=N] | c17nc2cc8n(C)c2s1.C35=O.C48=O.CC6.O36.N57.O4C |
49324 | Cc1ccc(OS(=O)(=O)NC(=O)NCc2ccco2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.O5S(=O)(=O)N3.c17ccco1.C34=O.N46.C67 |
49326 | COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2][O][C] | c19cc4c5c6c1.c13ccc8cc17.C89=O.CO3.O4C.O5C.O6C.O7C |
49327 | Nc1cc2oc(=O)c3ccccc3c2cc1Br | [N][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring1][#C][Br] | Nc1cc2oc(=O)c3ccccc3c2cc1Br |
49330 | CCOC(=O)Nc1ccc2c(c1)Cc1cc(N)ccc1-2 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O] | c16ccc2c(c1)Cc1cc(N)ccc1-2.C34=O.CC5.O35.N46 |
49332 | CNC(=O)OCc1nn(-c2ccccc2)c(C)c1COC(=O)NC | [C][N][C][=Branch1][C][=O][O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][O][C][=Branch1][C][=O][N][C] | c19nn%11c(C)c1%10.c1%11ccccc1.C35=O.C46=O.CN5.O37.C79.C8%10.O48.N6C |
49333 | CCOC(=O)NCS(=O)(=O)N1CCOCC1 | [C][C][O][C][=Branch1][C][=O][N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | N3CS5(=O)=O.N15CCOCC1.C23=O.CC4.O24 |
49336 | O=C(Nc1n[nH]c(NC(=O)c2ccccc2)n1)c1ccccc1 | [O][=C][Branch2][Ring1][Branch2][N][C][=N][NH1][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15n[nH]c6n1.c18ccccc1.c17ccccc1.O=C37.C48=O.N35.N46 |
49340 | O=C(Nc1c[nH]c(=O)[nH]c1=O)OCc1ccccc1 | [O][=C][Branch1][=C][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c[nH]c(=O)[nH]c1=O.c16ccccc1.O=C23.N35.O24.C46 |
49341 | Cc1nn(-c2ccccc2)c2c1S(=O)(=O)c1ccccc1-2 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | Cc1nn3c2c1S(=O)(=O)c1ccccc1-2.c13ccccc1 |
49342 | CC(c1ccc(N2Cc3ccccc3C2=O)cc1)C(O)C(N)=O | [C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S][C][Branch1][C][O][C][Branch1][C][N][=O] | N15Cc2ccccc2C1=O.CC4C(O)C(N)=O.c14ccc5cc1 |
49344 | CCOC(=O)CC1(O)CSc2nc(N)cc(=O)n21 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][N][Ring1][Branch2][Ring1][N] | C3(=O)CC1(O)CSc2nc(N)cc(=O)n21.CC4.O34 |
49345 | N#Cc1cnn(-c2ccc(Br)cc2)c1N | [N][#C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][N][N] | N#Cc1cnn3c1N.c13ccc(Br)cc1 |
49348 | CN(C)c1ncnc2c1cnn2-c1ccc(Cl)cc1 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ncnc2c1cnn24.c14ccc(Cl)cc1.CN3C |
49349 | Cn1ncc2c(Nc3ccc(Cl)cc3)ncnc21 | [C][N][N][=C][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][=C][Ring1][P] | Cn1ncc2c4ncnc21.c15ccc(Cl)cc1.N45 |
49352 | Cn1ncc2c(Nc3cc(Cl)ccc3Cl)ncnc21 | [C][N][N][=C][C][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C] | Cn1ncc2c4ncnc21.c15cc(Cl)ccc1Cl.N45 |
49354 | CCNc1nc(C)nc2c1cnn2-c1ccccc1 | [C][C][N][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc(C)nc2c1cnn25.c15ccccc1.CC3.N34 |
49355 | Cc1nc(Nc2ccccc2C)c2cnn(C)c2n1 | [C][C][=N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1nc3c2cnn(C)c2n1.c14ccccc1C.N34 |
49356 | CCSc1nc(C)nc2c1cnn2-c1ccccc1 | [C][C][S][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc(C)nc2c1cnn24.c14ccccc1.CC3.S35 |
49359 | CC(=O)N1c2ccccc2[S+]([O-])c2ccccc21 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | N13c2ccccc2[S+]([O-])c2ccccc21.CC3=O |
49360 | Cn1c(=O)c2nc(SCc3ccccc3)n(C)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2nc6n(C)c2n(C)c1=O.c15ccccc1.S46.C45 |
49361 | Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc21 | [C][N][N][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C] | Cn1ncc2c5ncnc21.c16ccc(Cl)cc1.N45.C46 |
49362 | Cn1ncc2c(NCc3ccccc3Cl)ncnc21 | [C][N][N][=C][C][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C] | Cn1ncc2c5ncnc21.c16ccccc1Cl.N45.C46 |
49363 | Cn1ncc2c(NCCc3ccccc3)ncnc21 | [C][N][N][=C][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C] | Cn1ncc2c5ncnc21.c16ccccc1.C4C6.N45 |
49366 | c1ccc(Cn2nnnc2Nc2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c1ccc6cc1.n15nnnc13.c14ccccc1.C56.N34 |
49367 | Nc1ncc2nc3c4ccccc4c(=O)cc-3oc2n1 | [N][C][=N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][O][C][Ring1][#C][=N][Ring2][Ring1][Ring1] | Nc1ncc2nc3c4ccccc4c(=O)cc-3oc2n1 |
49368 | COc1ccc(C2OC(=O)CN2C(=O)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc6cc1.C16OC(=O)CN13.c15ccccc1.C35=O.CO4 |
49369 | COc1cc(Br)c(C(C)(C)C#N)cc1OC | [C][O][C][=C][C][Branch1][C][Br][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][N][O][C] | c12cc(Br)c4cc13.C4(C)(C)C#N.CO2.O3C |
49370 | CNC(=O)c1ccccc1C(=O)c1ccccc1OC | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c14ccccc15.c16ccccc13.C24=O.C56=O.CN2.O3C |
49371 | COc1ccc(C2(Cc3ccccc3C#N)OCCO2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][O][C][C][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.c17ccccc1C#N.C168OCCO1.CO4.C67.O5C |
49372 | Cc1ccnc(NCCCNc2nccc(C)n2)n1 | [C][C][=C][C][=N][C][Branch1][P][N][C][C][C][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][C] | Cc1ccnc5n1.c16nccc(C)n1.C3CC4.N35.N46 |
49373 | Cc1cc(C)nc(NCCCNc2nc(C)cc(C)n2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc5n1.c16nc(C)cc(C)n1.C3CC4.N35.N46 |
49374 | CCCCOc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | n16c(=O)[nH]c2ccccc2c1=O.c15ccc6cc1.CCCC4.O45 |
49375 | CC(=O)Oc1ccccc1C(=O)OCc1ccccc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.c17ccccc1.CC2=O.C36=O.O25.O34.C47 |
49376 | COc1ccc(COC(=O)Nc2ccccc2F)c(OC)c1OC | [C][O][C][=C][C][=C][Branch1][P][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c16ccc%10c7c18.c19ccccc1F.C34=O.CO6.C5%10.O35.N49.O7C.O8C |
49377 | CCOC(=O)c1ccc(=O)n2c1[nH]c1ccccc12 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][C][=Ring1][#Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c15ccc(=O)n2c1[nH]c1ccccc12.C35=O.CC4.O34 |
49379 | CNC(=O)NCC1CCC(CNC(=O)NC)CC1 | [C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][N] | C18CCC9CC1.C23=O.C45=O.CN2.N36.C68.C79.N47.N5C |
49380 | CC(=O)OC1c2ccccc2C(=O)C1(OC(C)=O)c1ccccc1 | [C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O3C1c2ccccc2C(=O)C156.c16ccccc1.CC3=O.C4(C)=O.O45 |
49381 | CCOC(=O)Cn1c(=O)c2ccccc2c2ccccc21 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | n15c(=O)c2ccccc2c2ccccc21.C3(=O)C5.CC4.O34 |
49383 | CCn1c2ccc(N)cc2c2c(N)c(-n3cccc3)ccc21 | [C][C][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Branch1][C][N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][N][Ring2][Ring1][Ring2] | n14c2ccc(N)cc2c2c(N)c5ccc21.n15cccc1.CC4 |
49384 | CNC(=O)OCc1nc(-c2ccccc2)sc1COC(=O)NC | [C][N][C][=Branch1][C][=O][O][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][O][C][=Branch1][C][=O][N][C] | c19nc%11sc1%10.c1%11ccccc1.C35=O.C46=O.CN5.O37.C79.C8%10.O48.N6C |
49385 | CNC(=O)OCc1nc(-c2ccccc2)n(C)c1COC(=O)NC | [C][N][C][=Branch1][C][=O][O][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Ring1][N][C][O][C][=Branch1][C][=O][N][C] | c19nc%11n(C)c1%10.c1%11ccccc1.C35=O.C46=O.CN5.O37.C79.C8%10.O48.N6C |
49386 | CNC(=O)OCc1nnn(-c2ccccc2)c1COC(=O)NC | [C][N][C][=Branch1][C][=O][O][C][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][O][C][=Branch1][C][=O][N][C] | c19nnn%11c1%10.c1%11ccccc1.C35=O.C46=O.CN5.O37.C79.C8%10.O48.N6C |
49387 | CNC(=O)OCc1onc(-c2ccccc2)c1COC(=O)NC | [C][N][C][=Branch1][C][=O][O][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][O][C][=Branch1][C][=O][N][C] | c19onc%11c1%10.c1%11ccccc1.C35=O.C46=O.CN5.O37.C79.C8%10.O48.N6C |
49388 | COC(=O)C1(C)Cc2cc(OC(C)=O)c(OC(C)=O)cc2N1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][=C][N][Ring2][Ring1][C] | C18(C)Cc2cc6c7cc2N1.C38=O.C4(C)=O.C5(C)=O.CO3.O46.O57 |
49389 | COc1cc(O)c(C(C)=O)c(C2(C)C(=O)CCCC2=O)c1O | [C][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring1][Ring1][O] | c13cc(O)c4c5c1O.C15(C)C(=O)CCCC1=O.C4(C)=O.CO3 |
49390 | CC(=O)NCCc1ccc(OC(C)=O)c(OC(C)=O)c1 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][=C] | c18ccc5c6c1.CC4=O.C7C8.C2(C)=O.C3(C)=O.N47.O25.O36 |
49391 | Cn1c(=O)c2c(ncn2-c2ccc(N)cn2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][P][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c13ccc(N)cn1 |
49392 | C#CCSc1nnnn1-c1ccc(Br)c(C)c1 | [C][#C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2] | c13ccc(Br)c(C)c1.c14nnnn13.C#CC2.S24 |
49393 | Cc1ccc(S(=O)(=O)NC(=O)n2nc(C)cc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S4(=O)=O)cc1.C3(=O)n1nc(C)cc1C.N34 |
49394 | Cc1nc2c(cnn2C)c(=O)n1-c1ccccc1Cl | [C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1nc2c(cnn2C)c(=O)n13.c13ccccc1Cl |
49395 | Cc1ccccc1-n1c(C)nc2c(cnn2C)c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][O][=O] | n13c(C)nc2c(cnn2C)c1=O.Cc1ccccc13 |
49396 | COc1ccccc1-n1c(C)nc2c(cnn2C)c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][O][=O] | n14c(C)nc2c(cnn2C)c1=O.c13ccccc14.CO3 |
49397 | Cc1nc2c(cnn2C)c(=O)n1-c1cccc(Cl)c1 | [C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1nc2c(cnn2C)c(=O)n13.c13cccc(Cl)c1 |
49398 | COc1ccc(-n2c(C)nc3c(cnn3C)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | n15c(C)nc2c(cnn2C)c1=O.c14ccc5cc1.CO4 |
49399 | CNC(=O)OCc1ncn(-c2ccccc2)c1COC(=O)NC | [C][N][C][=Branch1][C][=O][O][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][O][C][=Branch1][C][=O][N][C] | c19ncn%11c1%10.c1%11ccccc1.C35=O.C46=O.CN5.O37.C79.C8%10.O48.N6C |
49400 | CNC(=O)OCc1snc(-c2ccccc2)c1COC(=O)NC | [C][N][C][=Branch1][C][=O][O][C][C][S][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][O][C][=Branch1][C][=O][N][C] | c19snc%11c1%10.c1%11ccccc1.C35=O.C46=O.CN5.O37.C79.C8%10.O48.N6C |
49401 | Cc1ccc(N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2][C][=C][Ring1][P][C] | c13cc(=O)n(C)c(=O)[nH]1.Cc1ccc4cc1C.N34C |
49402 | COc1cc(N(C)c2cc(=O)n(C)c(=O)[nH]2)ccc1C | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2][=C][C][=C][Ring1][P][C] | c14cc(=O)n(C)c(=O)[nH]1.c13cc5ccc1C.N45C.CO3 |
49403 | CN(C)C(=O)c1ccc2c3c(ccc(C(=O)N(C)C)c13)CC2 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#C][Ring1][O][C][C][Ring1][=C] | c16ccc2c3c(ccc7c13)CC2.CN4C.C46=O.C57=O.N5(C)C |
49404 | CC1C(n2[nH]c(=O)n(C)c2=O)c2ccccc2-n2c(=O)n(C)c(=O)n21 | [C][C][C][Branch1][#C][N][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][Ring2][Ring1][Branch2] | CC1C(n2[nH]c(=O)n(C)c2=O)c2ccccc2-n2c(=O)n(C)c(=O)n21 |
49405 | COc1ccc2[nH]c3c(c2c1)-c1ncncc1CC3 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c14ccc2[nH]c3c(c2c1)-c1ncncc1CC3.CO4 |
49406 | COC(=O)NC1=Nc2ccc(Cl)cc2NS1 | [C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][S][Ring1][O] | N4C1=Nc2ccc(Cl)cc2NS1.C34=O.CO3 |
49407 | COc1ccc(CC(O)c2cc(OC)c(OC)c(OC)c2)cc1O | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][O] | c18cc4c5c6c1.c13ccc7cc1O.C7C8O.CO3.O4C.O5C.O6C |
49410 | CCNc1nc(NC(C)C)nc(-c2ccncc2)n1 | [C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][S] | c15nc6nc7n1.c17ccncc1.C4(C)C.CC3.N35.N46 |
49411 | Cc1ccc2nc3[nH]c(=O)[nH]c(=O)c3c(C(N)=O)c2c1 | [C][C][=C][C][=C][N][=C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2nc3[nH]c(=O)[nH]c(=O)c3c4c2c1.C4(N)=O |
49415 | CCC(=O)Nc1ccc2c(c1)Cc1cc(N(CCO)CCO)ccc1-2 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=C][C][=C][Ring1][=N][Ring1][P] | c16ccc2c(c1)Cc1cc7ccc1-2.CCC3=O.N457.C4CO.C5CO.N36 |
49416 | CCOC(=O)c1c(-c2ccccc2)nn(CC(N)=O)c1CO | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][#C][C][O] | c15c8nn6c17.c18ccccc1.C6C(N)=O.C35=O.CC4.O34.C7O |
49417 | Cc1noc(N)c1Sc1ccc(Br)cc1 | [C][C][=N][O][C][Branch1][C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1noc(N)c12.c13ccc(Br)cc1.S23 |
49418 | OCC(O)C(O)C(O)c1cnc2ccccc2n1 | [O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c13cnc2ccccc2n1.OCC(O)C(O)C3O |
49419 | O=c1[nH]cc(Nc2cccc(Br)c2)c(=O)[nH]1 | [O][=C][NH1][C][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][#C] | O=c1[nH]cc3c(=O)[nH]1.c14cccc(Br)c1.N34 |
49420 | COc1ccc(-c2nnc3cc(C)n4nnnc4n23)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][C][=C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][N][Ring1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c17nnc2cc(C)n3nnnc3n12.c15ccc7cc16.CO5.O6C |
49421 | Cc1cc2nnc(-c3ccc(C#N)cc3)n2c2nnnn12 | [C][C][=C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][Ring1][=N][C][=N][N][=N][N][Ring2][Ring1][Ring2][Ring1][Branch1] | Cc1cc2nnc4n2c2nnnn12.c14ccc(C#N)cc1 |
49423 | Cn1c2c(c(=O)c3cc(O)ccc31)CC(O)C(C)(C)O2 | [C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][N][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | Cn1c2c(c(=O)c3cc(O)ccc31)CC(O)C(C)(C)O2 |
49424 | COc1ccc(C(C)c2cc3c(cc2OC(C)=O)OCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O][O][C][O][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cc2c(cc16)OCO2.c15ccc7cc1.C78C.C4(C)=O.CO5.O46 |
49430 | COc1ccc(CCN2C=CC(C#N)C=C2)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][C][C][N][C][=C][C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][S][O][C] | c13ccc6cc14.N15C=CC(C#N)C=C1.C6C5.CO3.O4C |
49432 | NC(=O)c1[nH]c(=O)[nH]c(=O)c1CSc1ccc(Cl)cc1 | [N][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13[nH]c(=O)[nH]c(=O)c14.c15ccc(Cl)cc1.NC3=O.C24.S25 |
49433 | O=C1CSc2nc3ccc(Cl)cc3c(=O)n21 | [O][=C][C][S][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][Ring1][#C] | O=C1CSc2nc3ccc(Cl)cc3c(=O)n21 |
49434 | O=C1CSc2nc3c(Cl)cc(Cl)cc3c(=O)n21 | [O][=C][C][S][C][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=N][Ring1][S] | O=C1CSc2nc3c(Cl)cc(Cl)cc3c(=O)n21 |
49435 | O=C1CSc2nc3ccc(Br)cc3c(=O)n21 | [O][=C][C][S][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][Ring1][#C] | O=C1CSc2nc3ccc(Br)cc3c(=O)n21 |
49436 | CCNc1nc2ccc(Br)cc2c(=O)s1 | [C][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][S][Ring1][N] | c14nc2ccc(Br)cc2c(=O)s1.CC3.N34 |
49437 | CCOC(=O)c1cc(Br)c(=O)n(C)c1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2] | c14cc(Br)c(=O)n(C)c1.C24=O.CC3.O23 |
49441 | CCCc1c(OC)c(OC)c2c(c1C(C)=O)OCO2 | [C][C][C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=Branch1][=Branch2][=C][Ring1][#Branch2][C][Branch1][C][C][=O][O][C][O][Ring1][=Branch2] | c16c3c4c2c(c15)OCO2.CCC6.C5(C)=O.O3C.O4C |
49442 | CCOC(=O)C1NC(=O)C(C(=O)OCC)NC1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][N][C][Ring1][N][=O] | C16NC(=O)C7NC1=O.C26=O.C37=O.CC4.O24.O35.C5C |
49443 | O=c1nc(NC2CC2)ccn1C1OC(CO)C(O)C1O | [O][=C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][N][Ring1][#Branch2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | O=c1nc3ccn16.C16OC5C(O)C1O.C14CC1.N34.C5O |
49444 | COc1cc2c(cc1C(C)c1cc(OC)c(OC)c(OC)c1)OCO2 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C][O][Ring2][Ring1][Branch1] | c13cc2c(cc17)OCO2.c18cc4c5c6c1.C78C.CO3.O4C.O5C.O6C |
49446 | COc1ccc(C(C)c2cc3c(cc2OCCO)OCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][O][C][C][O][O][C][O][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cc2c(cc16)OCO2.c15ccc7cc1.C78C.C4CO.CO5.O46 |
49447 | Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NCc1cccs1 | [C][C][=C][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring1][#C][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1cn7c(=O)nc14.C17CC(O)C5O1.c16cccs1.C5O.N34.C36 |
49449 | O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2O1)OCO3 | [O][=C][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1][O][C][O][Ring1][Branch2] | O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2O1)OCO3 |
49450 | COc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c18cc2c(cc15)OCO2.c14ccc7cc16.C78C.CO4.O5C.O6C |
49451 | COc1cc2c(cc1C(C)c1ccc(O)cc1)OCO2 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][O][Ring1][S] | c13cc2c(cc14)OCO2.c15ccc(O)cc1.C45C.CO3 |
49452 | COC(=O)CC(c1ccc(OC)cc1)c1cc2c(cc1OC)OCO2 | [C][O][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][=Branch2] | c17cc2c(cc15)OCO2.c16ccc4cc1.C3(=O)CC67.CO3.O4C.O5C |
49454 | CCc1nc2c(cnn2C)c(=O)n1-c1ccc(C)cc1 | [C][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13nc2c(cnn2C)c(=O)n14.c14ccc(C)cc1.CC3 |
49455 | CCc1nc2c(cnn2C)c(=O)n1-c1ccccc1Cl | [C][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13nc2c(cnn2C)c(=O)n14.c14ccccc1Cl.CC3 |
49456 | CCOC(=O)Nc1nc2cc(C(=O)OCC)n(C)c2s1 | [C][C][O][C][=Branch1][C][=O][N][C][=N][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][=Ring1][O][S][Ring1][=C] | c18nc2cc9n(C)c2s1.C35=O.C49=O.CC6.O36.N58.O47.C7C |
49457 | O=C(Nc1nc2ccsc2s1)c1ccccc1 | [O][=C][Branch1][=C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2ccsc2s1.c15ccccc1.O=C35.N34 |
49458 | O=C(Cc1ccccc1)c1c[nH]c2c(O)ccc(O)c12 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][O][Ring1][Branch2] | c13c[nH]c2c(O)ccc(O)c12.c14ccccc1.O=C3C4 |
49460 | CC(c1ccc(O)cc1)c1cc2c(cc1OCCO)OCO2 | [C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][O][C][C][O][O][C][O][Ring1][O] | c16cc2c(cc14)OCO2.c15ccc(O)cc1.CC56.C3CO.O34 |
49462 | Cc1ccc(S(=O)(=O)NC(=O)c2cnc(N(C)C)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S4(=O)=O)cc1.c16cnc5s1.C36=O.N5(C)C.N34 |
49464 | c1ccc(-c2cc3nncc(-c4ccccc4)n3n2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][N][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15cc2nncc6n2n1.c1ccc5cc1.c16ccccc1 |
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