ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
11310 | Cc1nc(-c2cccc(NC(=O)c3cccs3)c2)cs1 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][=C][S][Ring2][Ring1][Ring1] | c17cccc5c1.Cc1nc7cs1.c16cccs1.C46=O.N45 |
11311 | O=C1CC2Sc3ccccc3N=C2N1Cc1ccccn1 | [O][=C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Ring1][=N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C1CC2Sc3ccccc3N=C2N14.c15ccccn1.C45 |
11312 | CCC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][O][Ring2][Ring1][C] | c15cc2c(cc14)OCCO2.c16ccc(C)cc1.CCC5=O.C36=O.N34 |
11313 | CCC(=O)c1cc2c(cc1NC(=O)c1cccc(OC)c1)OCCO2 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][O][Ring2][Ring1][Ring1] | c16cc2c(cc15)OCCO2.c17cccc4c1.CCC6=O.C37=O.N35.O4C |
11314 | CCOC(=O)c1nnc2c(Br)c(C)nn2c1C | [C][C][O][C][=Branch1][C][=O][C][N][=N][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=Ring1][O][C] | c15nnc2c(Br)c(C)nn2c1C.C35=O.CC4.O34 |
11315 | COc1ccc(Cn2c(N)c(C#N)c3c2CCCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | n15c(N)c(C#N)c2c1CCCC2.c14ccc6cc1.CO4.C56 |
11316 | Cc1ncn2cc(-c3ccc(Cl)cc3)[nH]c(=O)c12 | [C][C][N][=C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][P][Ring1][=C] | Cc1ncn2cc4[nH]c(=O)c12.c14ccc(Cl)cc1 |
11318 | COc1ccc(-n2cc(C#N)c(=O)n(Cc3ccccc3)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | n17cc(C#N)c(=O)n5c1=O.c14ccc7cc1.c16ccccc1.CO4.C56 |
11319 | N#CCc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N | [N][#C][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][=C][=C][Ring1][P][C][#N] | c13nn2c4cc5nc2c1C#N.C4(F)(F)F.C5(F)(F)F.N#CC3 |
11320 | COC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1OC | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][O][C] | c16csc(S5(=O)=O)c14.N15CCOCC1.C36=O.CO3.O4C |
11321 | COC(=O)c1csc(S(=O)(=O)N2CCCCC2)c1OC | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][O][C] | c16csc(S5(=O)=O)c14.N15CCCCC1.C36=O.CO3.O4C |
11322 | N#Cc1cc(-c2cccc(C(F)(F)F)c2)c[nH]c1=O | [N][#C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][NH1][C][Ring1][S][=O] | N#Cc1cc4c[nH]c1=O.c14cccc3c1.C3(F)(F)F |
11323 | COC(=O)c1csc(S(=O)(=O)N2CCCC2)c1OC | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][O][C] | c16csc(S5(=O)=O)c14.N15CCCC1.C36=O.CO3.O4C |
11325 | COc1ccc(Cc2c(N)nc(-c3ccccc3)nc2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch1] | c16c(N)nc7nc1N.c14ccc5cc1.c17ccccc1.CO4.C56 |
11327 | CCOC(=O)c1cn(Cc2cccc(Cl)c2)c2cc(C)nn2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | c15cn6c2cc(C)nn2c1=O.c17cccc(Cl)c1.C35=O.CC4.O34.C67 |
11328 | N#Cc1nn(-c2c(F)cccc2F)c(=O)[nH]c1=O | [N][#C][C][=N][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | N#Cc1nn3c(=O)[nH]c1=O.c13c(F)cccc1F |
11330 | CCOC(=O)c1cn(Cc2ccc(F)cc2)c2cc(C)nn2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | c15cn6c2cc(C)nn2c1=O.c17ccc(F)cc1.C35=O.CC4.O34.C67 |
11333 | CCOC(=O)C1CCN(c2ccc3nccnc3c2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][S] | c16ccc2nccnc2c1.C17CCN6CC1.C47=O.CC5.O45 |
11334 | CCNC(=O)N1c2ccc(OC)cc2C(C)=CC1(C)C | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][C][=C][C][Ring1][=N][Branch1][C][C][C] | N14c2ccc5cc2C(C)=CC1(C)C.C34=O.CC6.N36.O5C |
11335 | O=S1(=O)CC(Sc2ccccc2)c2ccccc21 | [O][=S][=Branch1][C][=O][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | O=S1(=O)CC(S3)c2ccccc21.c13ccccc1 |
11336 | COC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1C | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Ring1][P][C] | c16cc5c(=O)oc1C.c17cccc(Cl)c1.C36=O.C47=O.CO3.N45 |
11337 | COC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Ring1][P][C] | c16cc5c(=O)oc1C.c17ccc(C)cc1.C36=O.C47=O.CO3.N45 |
11339 | O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2ccccc21 | [O][=S][=Branch1][C][=O][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2ccccc21 |
11341 | O=S1(=O)CC(S(=O)(=O)c2cccs2)c2ccccc21 | [O][=S][=Branch1][C][=O][C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | O=S1(=O)CC(S(=O)(=O)c2cccs2)c2ccccc21 |
11342 | Cc1ccc(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)cc1 |
11343 | CCS(=O)(=O)c1ccc(C(C)=O)c(Cl)c1Cl | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl] | CCS(=O)(=O)c1ccc2c(Cl)c1Cl.C2(C)=O |
11344 | COc1ccc(C(C#N)c2cccc(F)c2C#N)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][=C][Ring2][Ring1][C][O][C] | c16cccc(F)c1C#N.c13ccc5cc14.C56C#N.CO3.O4C |
11345 | Cn1c(=O)c(-c2noc(-c3ccccc3)n2)cn(-c2ccccc2)c1=O | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] | Cn1c(=O)c5cn4c1=O.c15noc6n1.c16ccccc1.c14ccccc1 |
11346 | CCOC(=O)Oc1cc(N)c(Cl)cc1Cl | [C][C][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c15cc(N)c(Cl)cc1Cl.C23=O.CC4.O24.O35 |
11347 | COC(=O)c1ccc(N)c(CS(=O)(=O)c2ccc(Cl)cc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | C5S(=O)(=O)c1ccc(Cl)cc1.c14ccc(N)c5c1.C34=O.CO3 |
11348 | CCn1ccnc1C(O)c1cc(OC)c(OC)c(OC)c1 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | c17cc2c3c4c1.n15ccnc16.C67O.CC5.O2C.O3C.O4C |
11349 | COc1cccc(CNc2ccc3c(c2)nc(C)n3C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc2c(c1)nc(C)n2C.c14cccc7c1.CO4.C57.N56 |
11350 | COC(=O)c1ccccc1SCC(O)C(F)(F)F | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | c14ccccc15.C3C(O)C(F)(F)F.C24=O.CO2.S35 |
11351 | COC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | c14nn5ccc1=O.c15ccc(Cl)cc1.C34=O.CO3 |
11352 | COC(=O)c1[nH]c2ccccc2c1Br | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Br] | c14[nH]c2ccccc2c1Br.C34=O.CO3 |
11353 | NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][NH1][Ring1][#C] | c15ccc(Cl)cc1Cl.c13cc4c[nH]1.NC3=O.C45=O |
11356 | COc1ccc(CCNS(=O)(=O)c2cccs2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][O][C] | c13ccc7cc14.S6(=O)(=O)c1cccs1.C7C5.CO3.N56.O4C |
11357 | COc1ccccc1NC(=O)c1cncc(C#Cc2ccccc2)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c16cncc(C#Cc2ccccc2)c1.c14ccccc15.C36=O.CO4.N35 |
11358 | CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][=N][Cl] | c15nn6c(=O)cc1Cl.c16ccccc1.C35=O.CC4.O34 |
11359 | CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][=C][Cl] | c15nn6c(=O)cc1Cl.c16ccc(Cl)cc1.C35=O.CC4.O34 |
11360 | CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][=C][Cl] | c15nn6c(=O)cc1Cl.c16ccc(F)cc1.C35=O.CC4.O34 |
11361 | Cc1ccc(NS(=O)(=O)c2cccs2)cc1 | [C][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] | S3(=O)(=O)c1cccs1.Cc1ccc4cc1.N34 |
11362 | CC(NS(=O)(=O)c1cccs1)c1ccccc1 | [C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1cccs1.c14ccccc1.CC24.N23 |
11363 | Cn1c(CO)cnc1SCc1ccc(Cl)c(Cl)c1 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.Cn1c3cnc15.C3O.S25.C24 |
11364 | CCOC(=O)c1nocc1C(=O)c1sccc1Cl | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Cl] | c14nocc16.c15sccc1Cl.C24=O.C56=O.CC3.O23 |
11365 | CCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][=N][C][=C][Ring1][P][C] | c16cc2nn7nc2cc1C.c17ccc5cc1.CCC4=O.N46.O5C |
11366 | COc1ccc(-n2nc3cc(C)c(NC(=O)C(C)C)cc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][Ring1][=N][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n17nc2cc6c(C)cc2n1.c15ccc7cc1.C4(=O)C(C)C.CO5.N46 |
11367 | COC(=O)c1ccncc1C(=O)Nc1ccc(OC)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16ccncc17.c15ccc4cc1.C26=O.C37=O.CO2.N35.O4C |
11368 | COC(=O)c1ccncc1C(=O)Nc1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccncc16.c14ccc(F)cc1.C25=O.C36=O.CO2.N34 |
11369 | O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccccc1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc2c(c1)C(=O)OC2.c15ccccc1.O=C35.N34 |
11370 | O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccccc1Cl | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccc2c(c1)C(=O)OC2.c15ccccc1Cl.O=C35.N34 |
11371 | O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccco1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(S5(=O)=O)cc1.c18ccco1.c17ccco1.O=C37.N36.N45.C48 |
11372 | O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)OC2 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1] | c16ccc2c(c1)C(=O)OC2.c15ccc(Cl)cc1.O=C34.N35.N46 |
11373 | CCOC(=O)C1CCN(c2ccccc2C#N)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C] | c15ccccc1C#N.C16CCN5CC1.C36=O.CC4.O34 |
11376 | O=C(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O] | c14ccc(Cl)cc1.N13CCC5CC1.n15cccc1.O=C34 |
11377 | O=C(c1ccccc1Cl)N1CCC(n2cccc2)CC1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O] | c14ccccc1Cl.N13CCC5CC1.n15cccc1.O=C34 |
11378 | O=C(c1cccs1)N1CCC(n2cccc2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O] | N13CCC5CC1.c14cccs1.n15cccc1.O=C34 |
11379 | O=S(=O)(c1cccs1)N1CCC(n2cccc2)CC1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O] | O=S3(=O)c1cccs1.N13CCC4CC1.n14cccc1 |
11380 | O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O] | O=S3(=O)c1ccc(Cl)cc1.N13CCC4CC1.n14cccc1 |
11381 | O=S(=O)(Cc1noc(-c2ccccc2)n1)c1ccc(F)cc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S(=O)(C3)c1ccc(F)cc1.c13noc4n1.c14ccccc1 |
11382 | O=C(Nc1ccc(Cl)cc1)N1CCC(n2cccc2)CC1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O] | c15ccc(Cl)cc1.N14CCC6CC1.n16cccc1.O=C34.N35 |
11383 | O=S(=O)(Cc1noc(-c2cccs2)n1)c1ccc(F)cc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S(=O)(C3)c1ccc(F)cc1.c13noc4n1.c14cccs1 |
11384 | O=C(Nc1ccccc1)Nc1cncc(C#Cc2ccccc2)c1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c16cncc(C#Cc2ccccc2)c1.c15ccccc1.O=C34.N35.N46 |
11385 | O=S(=O)(CCSc1cccs1)c1ccc(F)cc1 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][S][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S(=O)(CC2)c1ccc(F)cc1.c13cccs1.S23 |
11386 | Cc1ccc(SCCS(=O)(=O)c2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | C3CS(=O)(=O)c1ccc(F)cc1.Cc1ccc4cc1.S34 |
11387 | O=C(Nc1cncc(C#Cc2ccccc2)c1)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][N][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | c15cncc(C#Cc2ccccc2)c1.N14CCOCC1.O=C34.N35 |
11389 | O=C(Nc1cncc(C#Cc2ccccc2)c1)N1CCCC1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][N][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | c15cncc(C#Cc2ccccc2)c1.N14CCCC1.O=C34.N35 |
11390 | CSc1ccc(S(=O)(=O)NCc2ccncc2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc(S4(=O)=O)cc1.c15ccncc1.CS6.N34.C35 |
11391 | O=C(c1ccc(C#Cc2ccccc2)o1)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1] | c14ccc(C#Cc2ccccc2)o1.N13CCCCC1.O=C34 |
11392 | O=C(c1ccc(C#Cc2ccccc2)o1)N1CCCC1 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][C][C][C][C][Ring1][Branch1] | c14ccc(C#Cc2ccccc2)o1.N13CCCC1.O=C34 |
11393 | CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccccc3)cc12 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][S] | c16c(C)oc2ccc5cc12.S4(=O)(=O)c1ccccc1.CC6=O.N45 |
11394 | O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(F)c1 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc(F)c1.c16nnnn15.c15ccccc1.O=C2C3.S36.N24 |
11395 | N#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccc(Cl)cc2)c1=O | [N][#C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O] | N#Cc1nn5c(=O)n3c1=O.c14ccc(Cl)cc1.c15ccccc1.C34 |
11396 | N#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O | [N][#C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | N#Cc1nn5c(=O)n3c1=O.c15ccccc1.c14ccccc1.C34 |
11397 | CCCn1c(=O)c(C#N)nn(-c2ccccc2)c1=O | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n13c(=O)c(C#N)nn4c1=O.c14ccccc1.CCC3 |
11398 | CCCn1c(=O)c(C#N)nn(-c2ccc(OC)cc2)c1=O | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][P][=O] | n14c(=O)c(C#N)nn5c1=O.c15ccc3cc1.CCC4.O3C |
11399 | O=C(CSc1nnnn1-c1ccccc1F)Nc1ccccc1F | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c14ccccc1F.c16nnnn15.O=C2C3.S36.N24 |
11400 | CC(=O)N1CCn2c3c(c(=O)c4cc(C)ccc42)CCC31 | [C][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][N][C][C][C][Ring1][=C][Ring2][Ring1][C] | N15CCn2c3c(c(=O)c4cc(C)ccc42)CCC31.CC5=O |
11401 | CSc1nn(-c2ccccc2)cc1C(=O)Nc1ccccc1 | [C][S][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nn6cc15.c16ccccc1.c14ccccc1.C35=O.CS7.N34 |
11402 | COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2SC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][S][C][C][=C][Ring2][Ring1][=Branch1] | c15ccc6cc1.c17cn8nc19.c18ccccc1.C47=O.CO5.N46.S9C |
11403 | OC1CCCc2c1[nH]c1ccc(C(F)(F)F)cc21 | [O][C][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][Ring1][#Branch2] | OC1CCCc2c1[nH]c1ccc3cc21.C3(F)(F)F |
11405 | CSc1nn(-c2ccccc2)cc1C(=O)N1CCCCC1 | [C][S][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c16nn5cc14.c15ccccc1.N13CCCCC1.C34=O.CS6 |
11406 | CSc1nc2c(Cl)cccc2c2c1c(=O)[nH]n2C | [C][S][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C] | c13nc2c(Cl)cccc2c2c1c(=O)[nH]n2C.CS3 |
11407 | Cc1nn(C)c2ncc3c(=O)n(Cc4ccccc4Cl)n(C)c3c12 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1nn(C)c2ncc3c(=O)n5n(C)c3c12.c16ccccc1Cl.C56 |
11409 | Cc1ccc(C)c(Cn2c(=O)c3cnc4c(c(C)nn4C)c3n2C)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][Ring1][O][N][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | n15c(=O)c2cnc3c(c(C)nn3C)c2n1C.Cc1ccc(C)c6c1.C56 |
11410 | Cc1nn(C)c2ncc3c(=O)n(Cc4ccccc4)n(C)c3c12 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1nn(C)c2ncc3c(=O)n5n(C)c3c12.c16ccccc1.C56 |
11411 | c1cc2c(cc1Cn1nnc(-c3ccc4c(c3)OCO4)n1)OCO2 | [C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][C][N][N][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C][O][C][O][Ring2][Ring1][=Branch1] | c1cc2c(cc16)OCO2.c17ccc2c(c1)OCO2.n15nnc7n1.C56 |
11412 | CCOC(=O)Cn1c(=O)c2cnc3c(c(C)nn3C)c2n1C | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][Ring1][O][N][Ring1][#C][C] | n16c(=O)c2cnc3c(c(C)nn3C)c2n1C.C4(=O)C6.CC5.O45 |
11415 | CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C | [C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][Ring1][#C][C] | c15cc2nn6nc2cc1C.c16ccccc1.CC4=O.N45 |
11416 | Cc1ccc(C(=O)N2CCN(c3nccnc3C#N)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c15nccnc1C#N.Cc1ccc6cc1.N14CCN5CC1.C46=O |
11417 | O=C(Nc1cccc(OC(F)(F)F)c1)c1ccco1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c14cccc3c1.O3C(F)(F)F.c15ccco1.O=C25.N24 |
11418 | Cc1ccc(S(=O)(=O)N2CCN(c3nccnc3C#N)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S4(=O)=O)cc1.c15nccnc1C#N.N14CCN5CC1 |
11419 | N#Cc1nccnc1N1CCN(S(=O)(=O)c2ccccc2)CC1 | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S3(=O)(=O)c1ccccc1.N#Cc1nccnc14.N14CCN3CC1 |
11420 | N#Cc1nccnc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | S3(=O)(=O)c1ccc(F)cc1.N#Cc1nccnc14.N14CCN3CC1 |
11421 | CCOC(=O)Cc1c(C(=O)OCC)c(C)cn1C | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=C][N][Ring1][O][C] | c17c6c(C)cn1C.C2(=O)C7.C36=O.CC4.O24.O35.C5C |
11422 | CCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][Ring1][#C][C] | c15cc2nn6nc2cc1C.c16ccccc1.CCC4=O.N45 |
11423 | CCCn1c(=O)cc(N)n(-c2ccc(Cl)cc2)c1=O | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] | n13c(=O)cc(N)n4c1=O.c14ccc(Cl)cc1.CCC3 |
11424 | O=C(Nc1cccc(OC(F)(F)F)c1)c1cccnc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14cccc3c1.c15cccnc1.O3C(F)(F)F.O=C25.N24 |
11425 | Cn1ccnc1SCC(=O)N1CCC(n2cccc2)CC1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O] | N13CCC5CC1.Cn1ccnc16.n15cccc1.C4C3=O.S46 |
11426 | O=C(CSc1nc2ccccc2o1)N1CCC(n2cccc2)CC1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O] | c16nc2ccccc2o1.N13CCC5CC1.n15cccc1.O=C3C4.S46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.