ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
47172 | CN(C)c1nc(N(C)C)nc(N2CCOCC2)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][#C] | c13nc4nc5n1.N15CCOCC1.CN3C.N4(C)C |
47174 | COc1cccc(C2CC(=O)N(c3ccccc3)C3=C2C(=O)OC3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | C16CC(=O)N5C2=C1C(=O)OC2.c14cccc6c1.c15ccccc1.CO4 |
47175 | Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1ccc(F)cc1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][=Branch1][C][=O][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1ccc(F)cc1 |
47176 | Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C#N | [C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | Cc1cc(=O)n(C)c(=O)n12.c13ccccc1C#N.C23 |
47177 | Cc1nccn1CCCn1c(C)nc(=O)c(-c2ccccc2)c1C | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][N][C][Branch1][C][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C] | n14c(C)nc(=O)c5c1C.Cc1nccn13.c15ccccc1.C3CC4 |
47179 | Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1cccc(F)c1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][=Branch1][C][=O][C][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1cccc(F)c1 |
47180 | Cc1cc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c(C)s1 | [C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1] | Cc1cc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c(C)s1 |
47181 | COc1cccc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c14cccc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c1.CO4 |
47184 | COc1cccc(-c2noc(C(=O)NC(C)C)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][Ring1][O][=C][Ring1][P] | c14cccc7c1.c17noc6n1.C36=O.C5(C)C.CO4.N35 |
47185 | CCNC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1 | [C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][O][Ring1][#C] | c18ccc4c5c1.c17nc8no1.C37=O.CC6.N36.O4C.O5C |
47186 | NC(=O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3 | [N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring1][#C][C][C][S][Ring1][Branch2] | n14c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3.NC(=O)C4 |
47187 | Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1 | [C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][Ring2][Ring1][Branch2] | c16ccc9cc1.c17ccc(F)cc1.Cn1ccc8n1.C48=O.C59=O.O46.N57 |
47188 | Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc2)n1 | [C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][S][=N][Ring2][Ring1][Branch2] | c16ccc9cc1.c17cccc(F)c1.Cn1ccc8n1.C48=O.C59=O.O46.N57 |
47189 | Cc1cc(NC(=O)Cn2c(=O)cc(C)n3c(C)nnc23)[nH]n1 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][N][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1] | n16c(=O)cc(C)n2c(C)nnc12.Cc1cc5[nH]n1.C4(=O)C6.N45 |
47190 | CCSc1nnc2n3nc(C)nc3c3c4c(sc3n12)CCCC4 | [C][C][S][C][=N][N][=C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][N][Ring1][S][Ring1][=N][C][C][C][C][Ring1][=Branch2] | c16nnc2n3nc(C)nc3c3c4c(sc3n12)CCCC4.CC5.S56 |
47191 | CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(F)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C14C(=O)OC(C)(C)C16.c15ccc(F)cc1.C6(C)C5=O.C24=O.CC3.O23 |
47193 | O=C(CCc1ccccc1)NCCc1cccs1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc1.O=C2CC5.c14cccs1.C3C4.N23 |
47194 | Nc1c(-c2ccc(Cl)cc2)nnn1-c1ccccc1F | [N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Nc1c4nnn13.c14ccc(Cl)cc1.c13ccccc1F |
47195 | Cc1ccc(S(=O)(=O)c2nnn(-c3cccc(F)c3)c2N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)c2nnn4c2N)cc1.c14cccc(F)c1 |
47196 | CS(=O)(=O)c1cccc(NC(=O)c2cccs2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | CS(=O)(=O)c1cccc4c1.c15cccs1.C35=O.N34 |
47199 | CNC(=O)c1ccccc1COC(=O)c1cccs1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c16ccccc17.c15cccs1.C36=O.C25=O.CN3.C47.O24 |
47200 | CCOc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(N)=O | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][Branch1][C][N][=O] | c14ccc(S6(=O)=O)cc17.c18ccccc1.C7(N)=O.CC3.O34.N56.C58 |
47201 | CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C(N)=O | [C][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][N][=O] | c14ccc(S5(=O)=O)cc16.N15CCCCC1.C6(N)=O.CC3.O34 |
47202 | CCOc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O | [C][C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][Branch1][C][N][=O] | c14ccc(S5(=O)=O)cc17.C16CC1.C7(N)=O.CC3.O34.N56 |
47203 | COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)c(OC)c1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8c5c16.c17c(C)cc(C)cc1C.C38=O.CO4.N37.O5C.O6C |
47204 | CCOC(=O)Nc1ccc(Cc2ccncc2)cc1 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c16ccc7cc1.c18ccncc1.C34=O.CC5.O35.N46.C78 |
47205 | COC(=O)c1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1OC | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c17cc4c(S6(=O)=O)cc15.N16CCCCC1.C37=O.CO3.O4C.O5C |
47206 | O=C(C#Cc1ccccc1)Nc1ccc2c(c1)OCCO2 | [O][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=C3C#Cc1ccccc1.c14ccc2c(c1)OCCO2.N34 |
47207 | O=S(=O)(NC1CC1)c1ccc2c3c(cccc13)CC2 | [O][=S][=Branch1][C][=O][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] | O=S4(=O)c1ccc2c3c(cccc13)CC2.C15CC1.N45 |
47208 | CC(C)NS(=O)(=O)c1ccc2c3c(cccc13)CC2 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] | S5(=O)(=O)c1ccc2c3c(cccc13)CC2.CC4C.N45 |
47209 | O=C(CSc1nnnn1Cc1ccccc1)NC1CCCCC1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17nnnn15.c16ccccc1.C14CCCCC1.O=C2C3.S37.C56.N24 |
47210 | CCOc1ccc(S(=O)(=O)N(CC)CC)cc1C(N)=O | [C][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][=C][C][Branch1][C][N][=O] | c13ccc(S6(=O)=O)cc17.N456.C7(N)=O.CC2.O23.C4C.C5C |
47211 | CCOC(=O)c1c(NC(C)=O)sc(C(=O)OC)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C] | c18c6sc7c1C.C28=O.C4(C)=O.C37=O.CC5.O25.N46.O3C |
47212 | COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc8cc5c16.C17CCC(C)CC1.C38=O.CO4.N37.O5C.O6C |
47213 | CCn1cnnc1SCC(=O)Nc1cc(Cl)ccc1Cl | [C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.n15cnnc16.C3C2=O.CC5.S36.N24 |
47214 | Cc1nc2sc(C(=O)NCc3ccco3)c(N)c2c(C)c1C | [C][C][=N][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][N][C][=Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1nc2sc6c(N)c2c(C)c1C.c17ccco1.C46=O.N45.C57 |
47215 | Cc1nc2sc(C(=O)NCc3ccco3)c(N)c2c(C)c1Cl | [C][C][=N][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][N][C][=Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1nc2sc6c(N)c2c(C)c1Cl.c17ccco1.C46=O.N45.C57 |
47216 | COCc1cc(C)nc(Nc2cccc(OC)c2)c1C(N)=O | [C][O][C][C][=C][C][Branch1][C][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring1][S][C][Branch1][C][N][=O] | c18cc(C)nc5c17.c16cccc4c1.C7(N)=O.CO3.C38.N56.O4C |
47217 | Cc1nc(S(=O)(=O)NCc2ccco2)c(C#N)c(C)c1Cl | [C][C][=N][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1nc(S4(=O)=O)c(C#N)c(C)c1Cl.c15ccco1.N34.C35 |
47218 | Cc1ccc(C(=O)N2CCn3c(C)ccc3C2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring1] | N14CCn2c(C)ccc2C1C.Cc1ccc5cc1.C45=O |
47219 | O=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16ccc(F)cc1.c15nc7no1.c17cccs1.O=C35.N34.C46 |
47220 | O=C(NCc1cccc(F)c1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16cccc(F)c1.c15nc7no1.c17cccs1.O=C35.N34.C46 |
47221 | COc1cccc(-c2noc(C(=O)NCc3cccs3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Ring2] | c15cccc9c1.c19noc7n1.c18cccs1.C47=O.CO5.N46.C68 |
47222 | Cc1nn(C)cc1C(=O)Nc1ccc(Br)cc1F | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c13ccc(Br)cc1F.Cc1nn(C)cc14.C24=O.N23 |
47223 | Cc1nn(C)cc1C(=O)Nc1ccc(C(F)(F)F)cc1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Cc1nn(C)cc14.c13ccc5cc1.C5(F)(F)F.C24=O.N23 |
47224 | Cc1nn(C)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | Cc1nn(C)cc1S2(=O)=O.c13cccc4c1.C4(F)(F)F.N23 |
47225 | Cc1nn(C)cc1S(=O)(=O)Nc1cccc(Cl)c1C | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | Cc1nn(C)cc1S2(=O)=O.c13cccc(Cl)c1C.N23 |
47226 | COc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring1][P][O][C] | S5(=O)(=O)c1cn(C)nc1C.c13ccc6cc14.CO3.N56.O4C |
47227 | Cc1nn(C)cc1S(=O)(=O)Nc1ccc(F)cc1F | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | Cc1nn(C)cc1S2(=O)=O.c13ccc(F)cc1F.N23 |
47228 | Cc1ccc(F)cc1NS(=O)(=O)c1cn(C)nc1C | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] | S2(=O)(=O)c1cn(C)nc1C.Cc1ccc(F)cc13.N23 |
47229 | CC(=O)c1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring1][P] | S3(=O)(=O)c1cn(C)nc1C.c15ccc4cc1.CC5=O.N34 |
47230 | COc1ccc(NC(=O)N2CCn3c2nc2ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | N15CCn2c1nc1ccccc12.c16ccc7cc1.C45=O.CO6.N47 |
47231 | CCOC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=Ring1][O] | c16c(C)nc(C)c2c(=O)oc3ccccc3c12.C46=O.CC5.O45 |
47232 | CCN(CC)c1cccc(Oc2nnnn2-c2ccccc2)c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][P][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17cccc4c1.c13nnnn18.c18ccccc1.N567.CC5.C6C.O34 |
47233 | CCSc1nc2ccccc2n1Cc1nc(N)nc(N(C)C)n1 | [C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2] | c17nc2ccccc2n15.c16nc4nc(N)n1.N4(C)C.CC3.S37.C56 |
47234 | COc1ccc(CNC(=O)c2cn(C)nc2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring1][P][O][C] | c14ccc8cc15.c17cn(C)nc1C.C37=O.CO4.C68.N36.O5C |
47235 | COc1ccc(NS(=O)(=O)c2cn(C)nc2C)c(C)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1cn(C)nc1C.c13ccc5c(C)c1.CO3.N45 |
47236 | CCOc1ccccc1NC(=O)c1ccnn1CC | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C] | c14ccccc15.c16ccnn17.C26=O.CC3.O34.N25.C7C |
47237 | CCn1nccc1C(=O)Nc1ccc(C(F)(F)F)cc1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c13ccc6cc1.n15nccc14.C6(F)(F)F.C24=O.CC5.N23 |
47238 | CCn1nccc1C(=O)NCCc1ccc(OC)cc1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c17ccc3cc1.n16nccc15.C25=O.C4C7.CC6.N24.O3C |
47239 | COc1cc(Oc2nnnn2-c2ccccc2)ccc1CO | [C][O][C][=C][C][Branch1][P][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C][O] | c14cc5ccc16.c13nnnn17.c17ccccc1.CO4.O35.C6O |
47240 | CCOC(=O)c1c(C)n(C2CCCC2)c2ccc(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][S][Ring1][#Branch1] | c15c(C)n6c2ccc(O)cc12.C16CCCC1.C35=O.CC4.O34 |
47241 | CCn1nccc1C(=O)Nc1cccc(C(C)=O)c1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2] | c13cccc5c1.n16nccc14.C24=O.C5(C)=O.CC6.N23 |
47242 | COC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)cc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1] | c15c(C)n6c2ccc(O)cc12.c16ccc4cc1.C35=O.CO3.O4C |
47243 | CCOC(=O)c1cn(CC)c2nc(SC)nn2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][N][Ring1][#Branch1][C][Ring1][=N][=O] | c15cn6c2nc7nn2c1=O.C35=O.CC4.O34.C6C.S7C |
47244 | CCOC(=O)c1cn(CC)c2nc(C(F)(F)F)nn2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][Ring1][#C][=O] | c15cn6c2nc7nn2c1=O.C7(F)(F)F.C35=O.CC4.O34.C6C |
47245 | c1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c17nnc2sc8nn12.c1ccc6cc1.c18cccnc1.O56.C57 |
47246 | CCOC(=O)c1nn(C)c2nc(SC)nn2c1=O | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][N][Ring1][#Branch1][C][Ring1][N][=O] | c15nn(C)c2nc6nn2c1=O.C35=O.CC4.O34.S6C |
47247 | Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccc(C#N)cc1.Cn1cnnc15.C3C2=O.S35.N24 |
47249 | O=C1CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc2N1 | [O][=C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1] | O=C1CN3c2ccccc2N1.c14cccc5c1.C5(F)(F)F.C34=O |
47250 | Cc1ccc(S(N)(=O)=O)c(C)c1-n1cnnn1 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][O][N][C][=N][N][=N][Ring1][Branch1] | Cc1ccc(S(N)(=O)=O)c(C)c12.n12cnnn1 |
47251 | Cn1c(=O)c2cc(S(N)(=O)=O)ccc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Branch1][C][C][C][Ring1][S][=O] | Cn1c(=O)c2cc(S(N)(=O)=O)ccc2n(C)c1=O |
47252 | COc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18ncnc2ccccc12.c15ccc7cc1.C4(=O)C6.CO5.N47.S68 |
47253 | COC(=O)C1C2C=CC3(CN(Cc4ccc(F)cc4)C(=O)C13)O2 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][Ring1][=C][O][Ring2][Ring1][C] | C16C2C=CC3(CN7C(=O)C13)O2.c18ccc(F)cc1.C56=O.CO5.C78 |
47254 | Cc1nc(-c2ccc(NC(=O)c3cccc(F)c3)c(C)c2)no1 | [C][C][=N][C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | c17ccc5c(C)c1.c16cccc(F)c1.Cc1nc7no1.C46=O.N45 |
47255 | Cc1nc(-c2ccc(NC(=O)c3ccccc3F)c(C)c2)no1 | [C][C][=N][C][Branch2][Ring1][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | c17ccc5c(C)c1.c16ccccc1F.Cc1nc7no1.C46=O.N45 |
47256 | COc1ccc(C(=O)Nc2ccc(-c3noc(C)n3)cc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1C.c15ccc7cc1.c18noc(C)n1.C47=O.CO5.N46 |
47257 | COc1cccc(C(=O)Nc2ccc(-c3noc(C)n3)cc2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1C.c15cccc7c1.c18noc(C)n1.C47=O.CO5.N46 |
47258 | Cc1nc(-c2ccc(NC(=O)c3ccccc3)c(C)c2)no1 | [C][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][S][=N][O][Ring2][Ring1][Branch1] | c17ccc5c(C)c1.Cc1nc7no1.c16ccccc1.C46=O.N45 |
47259 | COc1cccc(-c2noc(C(=O)NCc3ccccc3Cl)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cccc9c1.c18ccccc1Cl.c19noc7n1.C47=O.CO5.N46.C68 |
47261 | COc1cccc(-c2noc(C(=O)NCC3CCCO3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Ring2] | c15cccc9c1.c19noc7n1.C18CCCO1.C47=O.CO5.N46.C68 |
47262 | COc1ccc(-c2noc(C(=O)NCc3ccccn3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc%10cc16.c1%10noc8n1.c19ccccn1.C48=O.CO5.N47.C79.O6C |
47265 | COc1ccc(OCc2cc(=O)[nH]c3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17cc(=O)[nH]c2ccccc12.c15ccc6cc1.CO5.O46.C47 |
47266 | CSc1ccc(Cl)c(C(=O)N2CC(=O)Nc3ccccc32)c1 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Ring2] | N14CC(=O)Nc2ccccc21.c16ccc(Cl)c5c1.C45=O.CS6 |
47268 | COc1cccc(-c2noc(C(=O)NCc3ccc(F)cc3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cccc9c1.c18ccc(F)cc1.c19noc7n1.C47=O.CO5.N46.C68 |
47270 | COc1ccccc1C(=O)NC(C)c1nc2ccccc2[nH]1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c14ccccc16.C36=O.C57C.CO4.N35 |
47271 | COc1ccc(C(=O)Nc2cnn(C(C)C)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=C][Ring1][P] | c14ccc6cc1.c15cnn7c1.C36=O.C7(C)C.CO4.N35 |
47272 | O=S(=O)(Nc1cccc2nc[nH]c12)c1ccc(F)c(Cl)c1 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | O=S3(=O)c1ccc(F)c(Cl)c1.c14cccc2nc[nH]c12.N34 |
47273 | C#CC(C)(CC)NC(=O)Cn1nnc(-c2cccc(C)c2)n1 | [C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring1][N] | c16cccc(C)c1.C#CC4(C)CC.n15nnc6n1.C3(=O)C5.N34 |
47274 | COC(=O)c1ccn(Cc2ccc(Cl)cc2Cl)n1 | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][=C] | c16ccc(Cl)cc1Cl.c14ccn5n1.C34=O.CO3.C56 |
47275 | O=C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)NC1CCCC1 | [O][=C][Branch2][Ring1][=C][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][#C][N][C][C][C][C][C][Ring1][Branch1] | c17ccc6cc1.n15nnc7n1.C14CCCC1.O=C3C5.C6(F)(F)F.N34 |
47276 | O=C(Cn1nnc(-c2cccs2)n1)Nc1ccccc1Cl | [O][=C][Branch2][Ring1][C][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.n15nnc6n1.c16cccs1.O=C3C5.N34 |
47277 | CCC(=O)Nc1nc(COc2ccc(F)cc2)nc(N(C)C)n1 | [C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][C] | c16nc7nc8n1.c15ccc(F)cc1.CCC3=O.N7(C)C.N36.C48.O45 |
47278 | CN(C)c1nc(N)nc(COC(=O)c2ccc(-n3cnnc3)cc2)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][=Branch1] | c16nc8nc(N)n1.c17ccc9cc1.n19cnnc1.CN6C.C47=O.C58.O45 |
47279 | C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccccc2C)n1 | [C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | c16ccccc1C.C#CC4(C)CC.n15nnc6n1.C3(=O)C5.N34 |
47280 | Cc1nn(C)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | Cc1nn(C)cc1S2(=O)=O.c13ccccc14.C4(F)(F)F.N23 |
47281 | Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Br)cc1F | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | Cc1nn(C)cc1S2(=O)=O.c13ccc(Br)cc1F.N23 |
47282 | CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)nc2C)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][Ring1][S] | S5(=O)(=O)c1cn(C)nc1C.C16CCN5CC1.C36=O.CC4.O34 |
47283 | COc1ccc(CCNS(=O)(=O)c2cn(C)nc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1cn(C)nc1C.c13ccc6cc1.C6C4.CO3.N45 |
47284 | Cc1ccn2cc(CSc3ccccc3N)nc2c1 | [C][C][C][=C][N][C][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Ring1][=C][C][=Ring2][Ring1][C] | Cc1ccn2cc5nc2c1.c16ccccc1N.C45.S46 |
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