ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
46346 | O=C1CC(c2ccccc2Cl)C2=C(COC2=O)N1 | [O][=C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][N][Ring1][P] | O=C1CC3C2=C(COC2=O)N1.c13ccccc1Cl |
46347 | CCOC(=O)C1=C(C)NC(=O)CC1c1ccc(F)c(F)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C2(=O)C1=C(C)NC(=O)CC14.c14ccc(F)c(F)c1.CC3.O23 |
46348 | O=C(Nc1ncc(Cl)cc1Cl)c1csnn1 | [O][=C][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][S][N][=N][Ring1][Branch1] | c13ncc(Cl)cc1Cl.c14csnn1.O=C24.N23 |
46349 | O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1csnn1 | [O][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][N][=N][Ring1][Branch1] | c14nc2ccccc2n16.c17ccccc1.c15csnn1.O=C35.N34.C67 |
46350 | O=C(Nc1ccc(F)c(Cl)c1F)c1csnn1 | [O][=C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][=C][S][N][=N][Ring1][Branch1] | c13ccc(F)c(Cl)c1F.c14csnn1.O=C24.N23 |
46351 | O=C(Nc1ccc(Br)cc1)c1csnn1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][S][N][=N][Ring1][Branch1] | c13ccc(Br)cc1.c14csnn1.O=C24.N23 |
46353 | O=c1cc(C(F)(F)F)nc2nc3c(nnc4ccccc43)nn12 | [O][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][N][=C][C][Branch1][=N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][N][Ring2][Ring1][=Branch1][Ring1][=C] | O=c1cc5nc2nc3c(nnc4ccccc43)nn12.C5(F)(F)F |
46354 | COC(=O)c1cc(N2CC(C)(C)C2=O)cc(N2CC(C)(C)C2=O)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][=O][=C][C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][Ring2] | c14cc5cc6c1.N15CC(C)(C)C1=O.N16CC(C)(C)C1=O.C34=O.CO3 |
46355 | Cc1noc(NC(=O)c2ccc(Cl)cc2)c1Cl | [C][C][=N][O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][Cl] | Cc1noc4c1Cl.c15ccc(Cl)cc1.C35=O.N34 |
46357 | Cc1noc(NC(=O)Nc2ccccc2)c1Cl | [C][C][=N][O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][Cl] | Cc1noc5c1Cl.c16ccccc1.C34=O.N35.N46 |
46359 | CCOC(=O)c1sc2nccc(OC)c2c1-n1cccc1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=C][C][=C][Ring1][Branch1] | c16sc2nccc5c2c17.n17cccc1.C36=O.CC4.O34.O5C |
46360 | Cc1c(C(=O)CSc2ccccc2)sc2ncnn12 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=N][N][Ring2][Ring1][C][Ring1][Branch1] | Cc1c4sc2ncnn12.c15ccccc1.C4(=O)C3.S35 |
46361 | CC(=O)Nc1ccc(C#Cc2ccc(NC(C)=O)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][#C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c15ccc(C#Cc2ccc6cc2)cc1.CC3=O.C4(C)=O.N35.N46 |
46362 | O=C(Nc1ccc(C#Cc2ccc(NC(=O)C3CC3)cc2)cc1)C1CC1 | [O][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][#C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | c16ccc(C#Cc2ccc7cc2)cc1.O=C48.C59=O.C19CC1.C18CC1.N46.N57 |
46363 | CC(C)C(c1ccoc1)S(=O)(=O)c1ccccc1 | [C][C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C2S(=O)(=O)c1ccccc1.c12ccoc1 |
46364 | O=C1c2ccsc2SCCN1Cc1ccccc1Cl | [O][=C][C][C][=C][S][C][=Ring1][Branch1][S][C][C][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=C1c2ccsc2SCCN13.c14ccccc1Cl.C34 |
46365 | O=C1c2ccsc2SCCN1Cc1c(F)cccc1Cl | [O][=C][C][C][=C][S][C][=Ring1][Branch1][S][C][C][N][Ring1][#Branch2][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | O=C1c2ccsc2SCCN13.c14c(F)cccc1Cl.C34 |
46366 | Cc1cccc(CN2CCSc3sccc3C2=O)c1 | [C][C][=C][C][=C][C][Branch1][P][C][N][C][C][S][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][C] | N14CCSc2sccc2C1=O.Cc1cccc5c1.C45 |
46367 | O=C1c2ccsc2SCCN1Cc1cccc(Cl)c1 | [O][=C][C][C][=C][S][C][=Ring1][Branch1][S][C][C][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=C1c2ccsc2SCCN13.c14cccc(Cl)c1.C34 |
46368 | COc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1 | [C][O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13nc4ncc1S(=O)(=O)c1ccccc1.c14ccccc1.CO3 |
46369 | O=C(Nc1cccc(Cl)c1)OCc1cncs1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C][=C][N][=C][S][Ring1][Branch1] | c15cccc(Cl)c1.c16cncs1.O=C23.N35.O24.C46 |
46370 | O=C(Nc1ccc(Cl)cc1)OCc1cncs1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][=C][N][=C][S][Ring1][Branch1] | c15ccc(Cl)cc1.c16cncs1.O=C23.N35.O24.C46 |
46371 | COc1ccc([S+]([O-])Nc2ccccn2)c(OC)c1C | [C][O][C][=C][C][=C][Branch1][=C][S+1][Branch1][C][O-1][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P][C] | c13ccc([S+]([O-])N5)c4c1C.c15ccccn1.CO3.O4C |
46372 | Cc1onc(-c2ccccc2)c1C(=O)N1CCCCC1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1onc5c14.c15ccccc1.N13CCCCC1.C34=O |
46373 | CS(=O)(=O)c1sc(C(=O)c2ccccc2)c(N)c1C#N | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][=Ring1][=C][C][#N] | CS(=O)(=O)c1sc3c(N)c1C#N.c14ccccc1.C34=O |
46374 | O=C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 | [O][=C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S] | c14ccc(Cl)c(Cl)c1.O=C1CCN3CC1.C34=O |
46375 | N#Cc1c(N2CCOCC2)sc(C(=O)c2ccccc2)c1N | [N][#C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][N] | N#Cc1c3sc4c1N.N13CCOCC1.c15ccccc1.C45=O |
46376 | COc1ccc(-n2cc(C(=O)c3ccccn3)nn2)cc1 | [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] | c14ccc7cc1.n17cc5nn1.c16ccccn1.C56=O.CO4 |
46377 | CCOC(=O)c1ccc(-n2cc(C(=O)c3cccnc3)nn2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17ccc9cc1.n19cc6nn1.c18cccnc1.C47=O.C68=O.CC5.O45 |
46378 | O=C(Nc1ncc(Cl)cn1)c1ccc(Cl)cc1 | [O][=C][Branch1][=N][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ncc(Cl)cn1.c14ccc(Cl)cc1.O=C24.N23 |
46379 | FC(F)c1nnc2c(Cl)cc(C(F)(F)F)cn12 | [F][C][Branch1][C][F][C][=N][N][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring1][=C][Ring1][O] | c13nnc2c(Cl)cc4cn12.C4(F)(F)F.FC3F |
46380 | Cc1nn2c(-c3ccccc3)ccnc2c1Br | [C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][C][Ring1][N][=C][Ring1][#C][Br] | Cc1nn2c4ccnc2c1Br.c14ccccc1 |
46381 | N#Cc1c(-c2ccco2)ccn(Cc2cccc(F)c2)c1=O | [N][#C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] | N#Cc1c5ccn3c1=O.c14cccc(F)c1.c15ccco1.C34 |
46382 | CCC(CC)C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C] | CCC(CC)C6=O.c16c[nH]c5c1.C17CCCO1.C35=O.N34.C47 |
46383 | CCC(C)NC(=O)c1cc(C(=O)C(CC)CC)c[nH]1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][=C][NH1][Ring1][N] | C5(=O)C(CC)CC.c14cc5c[nH]1.CCC3C.C24=O.N23 |
46384 | CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | CCC(CC)C6=O.c16c[nH]c5c1.c17cccs1.C35=O.N34.C47 |
46385 | Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | Cc1ccccc16.c17c[nH]c5c1.c18ccco1.C67=O.C35=O.N34.C48 |
46386 | O=C(Cc1ccccc1)c1c[nH]c(C(=O)NCCc2ccccn2)c1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | c18ccccc1.c16c[nH]c5c1.c17ccccn1.O=C6C8.C35=O.C4C7.N34 |
46387 | Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C] | Cc1ccccc16.c17c[nH]c5c1.C18CCCO1.C67=O.C35=O.N34.C48 |
46388 | Cc1ccc(S(=O)(=O)c2cn(C)c(=O)[nH]2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][=C][Ring1][S] | Cc1ccc(S(=O)(=O)c2cn(C)c(=O)[nH]2)cc1 |
46389 | Cc1ccc(S(=O)(=O)Cc2[nH]c(=O)[nH]c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][C][=C][Ring1][P] | Cc1ccc(S(=O)(=O)C3)cc1.c13[nH]c(=O)[nH]c1C |
46390 | Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | Cc1ccccc16.c17c[nH]c5c1.c18cccs1.C67=O.C35=O.N34.C48 |
46391 | Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O | [C][N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][#C][=O] | Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O |
46392 | Cc1ccc(S(=O)(=O)Cc2c(C)n(C)c(=O)n2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)C3)cc1.c13c(C)n(C)c(=O)n1C |
46393 | Cc1ccc(S(=O)(=O)c2cn(C(C)(C)C)c(=O)[nH]2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)c2cn3c(=O)[nH]2)cc1.C3(C)(C)C |
46394 | CCc1c(C(C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1C(C)(C)C | [C][C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][P][C][Branch1][C][C][Branch1][C][C][C] | C5(C)S(=O)(=O)c1ccccc1.c14c5[nH]c(=O)n13.C3(C)(C)C.CC4 |
46395 | O=C(NCc1ccncc1)c1cc(C(=O)C2CC2)c[nH]1 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][NH1][Ring1][#Branch2] | c18ccncc1.c15cc7c[nH]1.O=C35.C67=O.C16CC1.N34.C48 |
46396 | COC(=O)CC(c1ccc(O)cc1)N1Cc2ccccc2C1=O | [C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N14Cc2ccccc2C1=O.c15ccc(O)cc1.C3(=O)CC45.CO3 |
46397 | COC(=O)c1ccc(S(=O)(=O)c2ccccc2)c(N)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][S] | c14ccc(S(=O)(=O)c2ccccc2)c(N)c1.C34=O.CO3 |
46398 | COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(N)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1] | c17ccc5c(N)c1.N15CCN6CC1.c16ccccc1.C47=O.CO4 |
46399 | COC(=O)c1sccc1-n1cc(C(=O)c2ccc(F)cc2)nn1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][=C] | c16ccc(F)cc1.c14sccc17.n17cc5nn1.C34=O.C56=O.CO3 |
46400 | Cc1ccc(C(=O)NC2CSc3ccc(C)cc3C2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch1] | C15CSc2ccc(C)cc2C1=O.Cc1ccc6cc1.C46=O.N45 |
46401 | Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(F)cc1)CS2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S][Ring2][Ring1][C] | Cc1ccc2c(c1)C(=O)C4CS2.c15ccc(F)cc1.C35=O.N34 |
46402 | Cc1cccc(C(=O)NC2CSc3ccc(C)cc3C2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Branch1] | C15CSc2ccc(C)cc2C1=O.Cc1cccc6c1.C46=O.N45 |
46403 | Cc1ccc(C(=O)NC2CCc3ccccc3C2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | C15CCc2ccccc2C1=O.Cc1ccc6cc1.C46=O.N45 |
46405 | CC(Oc1ccccc1Cl)c1ccnc2nc(N)nn12 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][#Branch2][Ring1][=Branch1] | c15ccnc2nc(N)nn12.c14ccccc1Cl.CC35.O34 |
46406 | CC(Oc1ccccc1Cl)c1ccnc2ncnn12 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14ccccc1Cl.CC35.O34 |
46407 | CC(Oc1c(Cl)cccc1Cl)c1ccnc2ncnn12 | [C][C][Branch1][=C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14c(Cl)cccc1Cl.CC35.O34 |
46408 | CC(=O)C(C)Oc1ccc(OC(C)C(C)=O)cc1 | [C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][O][O][C][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][N] | c14ccc5cc1.CC(=O)C2C.C3(C)C(C)=O.O24.O35 |
46410 | CS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1C#N | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][#N] | CS(=O)(=O)c1ccc4cc1C#N.c15ccccc1.C35=O.N34 |
46411 | CS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][S][C][#N] | CS(=O)(=O)c1ccc4cc1C#N.c15cccc(Cl)c1.C35=O.N34 |
46413 | Cc1nc(CSc2ccc(Cl)cc2)cc(N2CCOCC2)n1 | [C][C][=N][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1nc4cc5n1.c16ccc(Cl)cc1.N14CCOCC1.C35.S36 |
46414 | CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C15C(=O)NC(c2ccccc2)=NC16.c16ccc(C)cc1.C35=O.CC4.O34 |
46415 | Cc1ccc(CC(=O)NCC[S+]([O-])c2ccc(Cl)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | C4C[S+]([O-])c1ccc(Cl)cc1.Cc1ccc5cc1.C5C3=O.N34 |
46416 | O=C(Cc1ccccc1)NCC[S+]([O-])c1ccc(Cl)cc1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C3C[S+]([O-])c1ccc(Cl)cc1.c14ccccc1.O=C2C4.N23 |
46417 | COc1ccc(-n2ncc(N3CCCCC3)c(Cl)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | n16ncc5c(Cl)c1=O.c14ccc6cc1.N15CCCCC1.CO4 |
46419 | O=S(=O)(NC1CCCCC1)c1ccc(-c2csnn2)s1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][S][Ring1][#Branch2] | O=S3(=O)c1ccc5s1.C14CCCCC1.c15csnn1.N34 |
46421 | CCS(=O)(=O)c1ccc(C(=O)NC2CC2)c(Cl)c1Cl | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][=N][Cl] | CCS(=O)(=O)c1ccc5c(Cl)c1Cl.C35=O.C14CC1.N34 |
46422 | Cc1ccc(S(=O)(=O)CC(O)c2ccc(Cl)c(Cl)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S(=O)(=O)CC3O)cc1.c13ccc(Cl)c(Cl)c1 |
46423 | Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(Cl)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S(=O)(=O)CCC3=O)cc1.c13ccc(Cl)cc1 |
46424 | COC(=O)Cn1c2ccccc2n2nc(-c3cccs3)nc12 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][P][Ring1][#Branch2] | n15c2ccccc2n2nc6nc12.c16cccs1.C4(=O)C5.CO4 |
46425 | COC(=O)Cn1c2ccccc2n2nc(-c3ccccc3)nc12 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring1][O] | n15c2ccccc2n2nc6nc12.c16ccccc1.C4(=O)C5.CO4 |
46426 | CCS(=O)(=O)c1ccc(C(=O)NC)c(Cl)c1Cl | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][Cl][=C][Ring1][O][Cl] | CCS(=O)(=O)c1ccc3c(Cl)c1Cl.C23=O.N2C |
46427 | CSc1nnc(N)n1C(=O)Nc1ccc(C)cc1 | [C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14nnc(N)n1C2=O.c13ccc(C)cc1.CS4.N23 |
46428 | CSc1nnc(N)n1C(=O)Nc1ccc(Cl)cc1 | [C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14nnc(N)n1C2=O.c13ccc(Cl)cc1.CS4.N23 |
46429 | CSc1nnc(N)n1C(=O)Nc1ccccc1C | [C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c14nnc(N)n1C2=O.c13ccccc1C.CS4.N23 |
46430 | CC1(C)CN(c2cccc(Br)c2)C1=O | [C][C][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][N][=O] | CC1(C)CN3C1=O.c13cccc(Br)c1 |
46432 | CCOc1ccc(-c2n[nH]c3c2C(c2ccccc2)NC3=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch1] | c16n[nH]c2c1C(c1ccccc1)NC2=O.c15ccc6cc1.CC4.O45 |
46433 | CCOc1ccc(-c2n[nH]c3c2C(c2ccc(F)cc2)NC3=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | c16n[nH]c2c1C(c1ccc(F)cc1)NC2=O.c15ccc6cc1.CC4.O45 |
46434 | Cn1c(=O)c(-c2ccno2)nn(-c2cccc(C(F)(F)F)c2)c1=O | [C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c5nn4c1=O.c14cccc3c1.c15ccno1.C3(F)(F)F |
46436 | COc1cccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2)NC3=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | c15n[nH]c2c1C(c1ccc(Cl)cc1)NC2=O.c14cccc5c1.CO4 |
46437 | COc1cccc(-c2n[nH]c3c2C(c2ccc(F)cc2)NC3=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | c15n[nH]c2c1C(c1ccc(F)cc1)NC2=O.c14cccc5c1.CO4 |
46438 | COc1cccc(-c2n[nH]c3c2C(c2cccc(F)c2)NC3=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | c15n[nH]c2c1C(c1cccc(F)c1)NC2=O.c14cccc5c1.CO4 |
46439 | COc1cccc(-c2n[nH]c3c2C(c2ccccc2F)NC3=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | c15n[nH]c2c1C(c1ccccc1F)NC2=O.c14cccc5c1.CO4 |
46440 | COc1cccc(-c2n[nH]c3c2C(c2ccc(O)cc2)NC3=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | c15n[nH]c2c1C(c1ccc(O)cc1)NC2=O.c14cccc5c1.CO4 |
46441 | Cn1cc(NC(=O)OCc2ccc(Cl)cc2)c(C(F)(F)F)n1 | [C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Branch1] | Cn1cc6c7n1.c18ccc(Cl)cc1.C7(F)(F)F.C34=O.N46.O35.C58 |
46442 | Cn1cc(NC(=O)OCC(C)(C)C)c(C(F)(F)F)n1 | [C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | Cn1cc5c6n1.C4C(C)(C)C.C6(F)(F)F.C23=O.N35.O24 |
46443 | COc1ccc(CN2CCn3nc(C(=O)NC(C)C)cc3C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][O][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1] | N18CCn2nc7cc2C1=O.c15ccc9cc1.C47=O.C6(C)C.CO5.C89.N46 |
46444 | COc1ccc(OC(=O)c2cn(C)nc2C(F)(F)F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1] | c14ccc5cc1.c16cn(C)nc17.C7(F)(F)F.C36=O.CO4.O35 |
46445 | Cn1cc(C(=O)Oc2cc(C(F)(F)F)nn2C)c(C(F)(F)F)n1 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=Branch1] | Cn1cc5c7n1.c14cc6nn1C.C6(F)(F)F.C7(F)(F)F.C35=O.O34 |
46446 | COc1ccc(NC(=O)c2cn(C)nc2C(F)(F)F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1] | c14ccc5cc1.c16cn(C)nc17.C7(F)(F)F.C36=O.CO4.N35 |
46447 | CC1=NCCNC2=C1C(c1cccnc1)N(c1ccccc1)C2=O | [C][C][=N][C][C][N][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | CC1=NCCNC2=C1C4N3C2=O.c14cccnc1.c13ccccc1 |
46448 | Cc1c(C(C)OC(=O)c2ccc(F)cc2)sc2ncnn12 | [C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=N][C][=N][N][Ring2][Ring1][Ring2][Ring1][Branch1] | Cc1c6sc2ncnn12.c15ccc(F)cc1.C46C.C35=O.O34 |
46449 | COC(=O)c1cc(C)nn1-c1nc(-c2ccc(F)cc2)cs1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c14cc(C)nn15.c16ccc(F)cc1.c15nc6cs1.C34=O.CO3 |
46450 | COC(=O)c1cc(C)nn1-c1nc(-c2cccc(O)c2)cs1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][S][Ring1][N] | c14cc(C)nn15.c16cccc(O)c1.c15nc6cs1.C34=O.CO3 |
46451 | Cc1occc(=O)c1OCc1c(F)cccc1Cl | [C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | Cc1occc(=O)c13.c14c(F)cccc1Cl.O23.C24 |
46452 | Cc1occc(=O)c1OCc1ccc(Cl)cc1Cl | [C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | Cc1occc(=O)c13.c14ccc(Cl)cc1Cl.O23.C24 |
46453 | COc1ccc(-n2nc(C(N)=O)c(=NC(=O)c3ccco3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][=N][=N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n17nc5c(=NC6=O)s1.c14ccc7cc1.c16ccco1.C5(N)=O.CO4 |
46454 | CC(C)n1nnnc1-c1cccc(C(F)(F)F)c1 | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc3c1.n12nnnc14.C3(F)(F)F.CC2C |
46455 | CC(C)n1nnnc1-c1cc(Cl)cc(Cl)c1 | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13cc(Cl)cc(Cl)c1.n12nnnc13.CC2C |
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