ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
12200 | COc1nc(NC(C)=O)nc(C)c1Br | [C][O][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=N][C][Branch1][C][C][=C][Ring1][O][Br] | c13nc4nc(C)c1Br.C2(C)=O.CO3.N24 |
12201 | COC(=O)CSc1nc(N)nc(C)c1Br | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][Br] | c14nc(N)nc(C)c1Br.C2(=O)C3.CO2.S34 |
12202 | COc1cc(C)nc(N(C)S(=O)(=O)c2ccccc2)n1 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | S4(=O)(=O)c1ccccc1.c13cc(C)nc5n1.N45C.CO3 |
12203 | C=CCN(C(C)=O)c1nc(C)c(Br)c(OC)n1 | [C][=C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c15nc3c(Br)c(C)n1.C=CC4.N245.C2(C)=O.O3C |
12204 | C=CCN(C(C)=O)c1nc(C)c(Cl)c(OC)n1 | [C][=C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c15nc3c(Cl)c(C)n1.C=CC4.N245.C2(C)=O.O3C |
12205 | CSc1nc(C)c(Oc2ccccc2)c(=O)n1C | [C][S][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C] | c15nc(C)c3c(=O)n1C.c14ccccc1.CS5.O34 |
12206 | CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 | [C][C][N][Branch1][S][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(C)cc1.c15nc2cc(C)n1.N345.CC3.O2C |
12207 | C=CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1 | [C][=C][C][N][Branch1][S][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15nc2cc(C)n1.C=CC3.N345.O2C |
12208 | COc1ccc(OCC(O)CN2C(=O)C(C)(C)N=C2O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2] | N16C(=O)C(C)(C)N=C1O.c14ccc5cc1.C3C(O)C6.CO4.O35 |
12209 | COc1ccc(OCC(O)Cn2cnc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | n17cnc2ccccc21.c15ccc6cc1.C4C(O)C7.CO5.O46 |
12210 | Cc1cccc(C)c1OCC(O)Cn1cnc2ccccc21 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.Cc1cccc(C)c14.C3C(O)C5.O34 |
12211 | OC(COC1CCCCC1)Cn1cnc2ccccc21 | [O][C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.C14CCCCC1.OC(C3)C5.O34 |
12213 | CC(=O)N(C)c1ccc(NS(=O)(=O)c2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | S4(=O)(=O)c1ccccc1.c15ccc6cc1.CC3=O.N35C.N46 |
12215 | COc1ccc(S(=O)(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc(S5(=O)=O)cc1.c16ccc7cc1.N37C.C3(C)=O.CO4.N56 |
12216 | COc1ccc(OC)c(S(=O)(=O)n2cnc3ccccc32)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c14ccc5c(S(=O)(=O)n2cnc3ccccc32)c1.CO4.O5C |
12217 | Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][C] | c16ccc(S(N)(=O)=O)cc1.Cc1ccc5cc1C.C35=O.C4C6.N34 |
12222 | CC(=O)N(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc2c(c1)OCO2.c16ccc7cc1.CC4=O.N46C.C58=O.N57 |
12227 | CCOC(=O)C1CCCN(S(=O)(=O)N(C)C)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N] | C14CCCN(S(=O)(=O)N(C)C)C1.C24=O.CC3.O23 |
12228 | Cc1cccc(N2CCN(S(=O)(=O)N(C)C)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][C][C] | N13CCN(S(=O)(=O)N(C)C)CC1.Cc1cccc3c1C |
12236 | C=CCN(CC=C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n16cnc2c1c(=O)n(C)c(=O)n2C.C3(=O)C6.C=CC4.N345.C5C=C |
12237 | CC(C)CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15cnc2c1c(=O)n(C)c(=O)n2C.CC(C)C4.C3(=O)C5.N34 |
12238 | CCC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15cnc2c1c(=O)n(C)c(=O)n2C.CCC4C.C3(=O)C5.N34 |
12239 | Cn1c(=O)c2c(ncn2CC(=O)NCc2ccccn2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.c16ccccn1.C5C3=O.N34.C46 |
12240 | CCN(CC)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n16cnc2c1c(=O)n(C)c(=O)n2C.C3(=O)C6.N345.CC4.C5C |
12241 | Cn1c(=O)c2c(ncn2CC(=O)NC2CCCC2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.C14CCCC1.C5C3=O.N34 |
12242 | Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.c14nccs1.C5C3=O.N34 |
12244 | Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C | [C][C][=C][C][=C][Branch2][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1ccc5cc1S4(=O)=O.c15n[nH]c(=O)c2ccccc12.N4(C)C |
12245 | Cn1c(=O)c2c(ncn2CC(=O)N2CCCC2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2c(ncn24)n(C)c1=O.N13CCCC1.C4C3=O |
12247 | CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc(S4(=O)=O)cc1.c16ccc(F)cc1.CCCC3=O.N35.N46 |
12248 | O=C(NCc1ccco1)C1c2ccccc2Oc2ccccc21 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | O=C3C1c2ccccc2Oc2ccccc21.c15ccco1.N34.C45 |
12249 | Cn1c(=O)[nH]c2c(nc(-c3ccccc3)n2C)c1=O | [C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][P][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][Ring1][P][=O] | Cn1c(=O)[nH]c2c(nc4n2C)c1=O.c14ccccc1 |
12250 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OC(C)C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] | C2(=O)C1=C(C)NC(=O)NC16.c16ccccc15.C4(C)C.CC3.O23.O45 |
12252 | Cc1ccc(S(=O)(=O)NC2CCCC2)cc1C(N)=O | [C][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] | Cc1ccc(S3(=O)=O)cc15.C14CCCC1.C5(N)=O.N34 |
12253 | O=C(Nc1ccccc1O)c1cccc(S(=O)(=O)N2CCCC2)c1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c16cccc(S4(=O)=O)c1.c15ccccc1O.N14CCCC1.O=C36.N35 |
12254 | COc1cc2c(cc1OC)C(c1cccnc1)N(C(C)=O)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Ring1] | c14cc2c(cc15)C(c1cccnc1)N3CC2.C3(C)=O.CO4.O5C |
12255 | COc1ccccc1NS(=O)(=O)CC12CCC(CC1=O)C2(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C] | C126CCC(CC1=O)C2(C)C.c13ccccc15.S4(=O)(=O)C6.CO3.N45 |
12257 | O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccnc1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Ring1][N][=C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2oc7nc2c1.c17ccc(F)cc1.c16cccnc1.O=C46.N45 |
12258 | COc1ccc(-c2nc3cc(NC(=O)c4cccnc4)ccc3o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c19nc2cc7ccc2o1.c16ccc9cc1.c18cccnc1.C58=O.CO6.N57 |
12259 | O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccnc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17nc2ncccc2o1.c15ccc7cc1.c16cccnc1.O=C46.N45 |
12260 | Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccnc1 | [C][C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17nc2ncccc2o1.Cc1ccc7cc15.c16cccnc1.C46=O.N45 |
12261 | Cc1c(NC(=O)c2cccnc2)cccc1-c1nc2ncccc2o1 | [C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ncccc2o1.Cc1c4cccc16.c15cccnc1.C35=O.N34 |
12263 | COC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(C)cc1.c15ccccc1.C2(=O)C3.N345.CO2 |
12264 | COc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c19nc2ccccc2o1.c15ccc8cc16.C4(=O)C7.CO5.N48.S79.O6C |
12265 | CC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | c15ccc2c(c1)N4c1ccccc1CC2.CC3=O.C4(C)=O.N35 |
12266 | CC1(C)CC(=O)c2cnc(NC(=O)C3CCCC3)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][=C][C][Ring2][Ring1][Ring2] | CC1(C)CC(=O)c2cnc5nc2C1.C16CCCC1.C46=O.N45 |
12267 | COc1ccc(NC(=O)c2cccnc2)cc1OCC(C)C | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][O][C][C][Branch1][C][C][C] | c15ccc7cc16.c18cccnc1.C4C(C)C.C38=O.CO5.N37.O46 |
12273 | CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C6NC(=O)N1.c15ccccc1.c16cccs1.O34.C45 |
12274 | O=C(NCC1CCCO1)c1cccc(Br)c1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.C15CCCO1.O=C24.N23.C35 |
12275 | Cc1ccc(C(=O)Nc2ccc3ccccc3c2)o1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring2][Ring1][C] | c15ccc2ccccc2c1.Cc1ccc6o1.C46=O.N45 |
12276 | CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc(S5(=O)=O)cc1.c17cccnc1.CC3=O.N36.N45.C47 |
12277 | O=C(NCc1ccco1)c1cccc(C(=O)NCc2ccco2)c1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C] | c17cccc8c1.c19ccco1.c1%10ccco1.O=C37.C48=O.N35.C59.N46.C6%10 |
12278 | CC1(C)CC(=O)CC(c2ccccc2)(C(F)(F)F)O1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][C] | CC1(C)CC(=O)CC34O1.c14ccccc1.C3(F)(F)F |
12280 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccnc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17ccc8c6c1.c19cccnc1.C37=O.C48=O.C59=O.CO3.O4C.N56 |
12281 | N#Cc1c2c(c(NCc3ccco3)n3c1nc1ccccc13)CCC2 | [N][#C][C][=C][C][=Branch2][Ring1][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][Ring2][Ring1][=Branch1] | N#Cc1c2c(c5n3c1nc1ccccc13)CCC2.c16ccco1.N45.C46 |
12283 | COc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2] | c13ccc(S6(=O)=O)cc1.c17cc4ccc15.CO3.N67.O4C.O5C |
12285 | COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2] | c13ccc(S6(=O)=O)cc1.c17ccc4cc15.CO3.N67.O4C.O5C |
12286 | COc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc(F)cc1.c13ccc6c4c1.CO3.N56.O4C |
12287 | CC(=O)Nc1nnc(SCc2ccc(F)cc2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=C] | c16ccc(F)cc1.c15nnc7s1.CC3=O.N35.S47.C46 |
12288 | CS(=O)(=O)N(Cc1ccccc1)c1ccccn1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc1.c14ccccn1.CS3(=O)=O.N234.C25 |
12291 | COc1ccc(S(=O)(=O)Nc2ccc(C(C)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c13ccc(S4(=O)=O)cc1.c15ccc6cc1.C6(C)=O.CO3.N45 |
12292 | COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][C] | c13ccc(S5(=O)=O)cc1.c16ccccc14.CO3.N56.O4C |
12293 | CC(=O)Nc1nnc(SCc2ccccc2Cl)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][=C] | c16ccccc1Cl.c15nnc7s1.CC3=O.N35.S47.C46 |
12294 | CSc1nc2sc3c(c2c2nncn12)CC(C)(C)OC3 | [C][S][C][=N][C][S][C][=C][Branch1][=N][C][=Ring1][Branch1][C][=N][N][=C][N][Ring1][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] | c14nc2sc3c(c2c2nncn12)CC(C)(C)OC3.CS4 |
12295 | C=CCn1c(SC)nc2sc3c(c2c1=O)CCC3 | [C][=C][C][N][C][Branch1][Ring1][S][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][O][=O][C][C][C][Ring1][Branch2] | n14c5nc2sc3c(c2c1=O)CCC3.C=CC4.S5C |
12296 | CCc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | C4(=O)Nn1cnc2ccccc2c1=O.c15ccc4cc1.CC5 |
12297 | Cc1ccccc1C(=O)Nn1cnc2ccccc2c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | C3(=O)Nn1cnc2ccccc2c1=O.Cc1ccccc13 |
12298 | O=C(Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1 | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=C3Nn1cnc2ccccc2c1=O.c13cccc(Cl)c1 |
12299 | CCC1CCCCN1S(=O)(=O)c1ccc(C)cc1 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(C)cc1.C13CCCCN12.CC3 |
12300 | Cc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2][C] | C4(=O)Nn1cnc2ccccc2c1=O.Cc1ccc4cc1C |
12302 | COc1cccc(OC)c1C(=O)NCc1ccc(C)cc1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13cccc4c16.c17ccc(C)cc1.C26=O.CO3.O4C.N25.C57 |
12303 | CCCC1CCC(C(=O)Nn2cnc3ccccc3c2=O)CC1 | [C][C][C][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2] | C4(=O)Nn1cnc2ccccc2c1=O.C15CCC4CC1.CCC5 |
12304 | O=C(Nn1cnc2ccccc2c1=O)c1ccc(F)cc1Cl | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | O=C3Nn1cnc2ccccc2c1=O.c13ccc(F)cc1Cl |
12305 | O=C(Nn1cnc2ccccc2c1=O)C1CCCCC1 | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][C][C][C][C][Ring1][=Branch1] | O=C3Nn1cnc2ccccc2c1=O.C13CCCCC1 |
12306 | O=C(Nn1cnc2ccccc2c1=O)c1ccccc1F | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=C3Nn1cnc2ccccc2c1=O.c13ccccc1F |
12307 | COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2][O][C] | C6(=O)Nn1cnc2ccccc2c1=O.c14ccc6cc15.CO4.O5C |
12309 | CC1CN(S(=O)(=O)c2ccc(Cl)cc2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring1][P] | S3(=O)(=O)c1ccc(Cl)cc1.CC1CN3CC(C)O1 |
12310 | O=C(Nn1cnc2ccccc2c1=O)c1ccccc1Cl | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=C3Nn1cnc2ccccc2c1=O.c13ccccc1Cl |
12311 | CCN(CC)c1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | C7(=O)Nn1cnc2ccccc2c1=O.c16ccc7cc1.N456.CC4.C5C |
12312 | O=C(Nn1cnc2ccccc2c1=O)c1ccc(Br)cc1 | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | O=C3Nn1cnc2ccccc2c1=O.c13ccc(Br)cc1 |
12313 | COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | C6(=O)Nn1cnc2ccccc2c1=O.c14ccc6c5c1.CO4.O5C |
12314 | O=C(Nn1cnc2ccccc2c1=O)c1ccc(Cl)cc1 | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C3Nn1cnc2ccccc2c1=O.c13ccc(Cl)cc1 |
12315 | COC(=O)CNS(=O)(=O)c1ccc(OC)cc1 | [C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc3cc1.C2(=O)C4.CO2.N45.O3C |
12317 | CC(=O)Nc1ncc2c(n1)CC(c1ccccc1)CC2=O | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=O] | c14ncc2c(n1)CC5CC2=O.c15ccccc1.CC3=O.N34 |
12318 | CCc1ccc(OCc2nnc(NC(C)=O)s2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2][C][=C][Ring1][P] | c18ccc5cc1.c17nnc6s1.C3(C)=O.CC8.O45.C47.N36 |
12319 | CSc1nnc(-c2ccccc2Br)o1 | [C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][N] | c14ccccc1Br.c13nnc4o1.CS3 |
12320 | Cc1cc(C)c(S(=O)(=O)N2CC(C)OC(C)C2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c(S3(=O)=O)c(C)c1.N13CC(C)OC(C)C1 |
12321 | Cn1cnnc1SCC(=O)Nc1c(F)c(F)cc(F)c1F | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c14c(F)c(F)cc(F)c1F.Cn1cnnc15.C3C2=O.S35.N24 |
12322 | O=C(CSc1ncccn1)Nc1ccc(Cl)cc1F | [O][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c14ccc(Cl)cc1F.c15ncccn1.O=C2C3.S35.N24 |
12323 | Cc1cc(C)c(S(=O)(=O)Nc2ncccn2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c(S3(=O)=O)c(C)c1.c14ncccn1.N34 |
12324 | Cn1ccnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c15ccc3cc1.Cn1ccnc16.O3C(F)(F)F.C4C2=O.S46.N25 |
12325 | Cn1ccnc1SCC(=O)Nc1ccc(Cl)cc1F | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c14ccc(Cl)cc1F.Cn1ccnc15.C3C2=O.S35.N24 |
12326 | O=S(=O)(Nc1ccc(F)cc1F)c1ccc(F)cc1 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S2(=O)c1ccc(F)cc1.c13ccc(F)cc1F.N23 |
12327 | CSc1ccccc1NC(=O)c1c(Br)cnn1C | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C] | c15ccccc13.c14c(Br)cnn1C.C24=O.CS5.N23 |
12328 | Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(F)cc1.Cc1ccc5cc1.C35.N34 |
12330 | O=C(Nc1cc(Cl)ccc1Cl)c1cnccn1 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13cc(Cl)ccc1Cl.c14cnccn1.O=C24.N23 |
12333 | O=C1c2ccccc2NC(c2ccc(O)cc2)N1Cc1ccco1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][O][Ring1][Branch1] | O=C1c2ccccc2NC5N13.c15ccc(O)cc1.c14ccco1.C34 |
12335 | CCN(c1ccccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1 | [C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc6cc1.c15ccccc1C.N345.C2(C)=O.CC3.N26 |
12336 | CCCN1C(=O)c2ccccc2NC1c1ccc(O)c(OC)c1 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | N14C(=O)c2ccccc2NC15.c15ccc(O)c3c1.CCC4.O3C |
12337 | CC1(C)N=C(N)N=C(N)N1c1ccccc1Br | [C][C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | CC1(C)N=C(N)N=C(N)N12.c12ccccc1Br |
12340 | Cc1cccc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][Ring1][=C][=O][=N][Ring2][Ring1][Branch2] | c17cc2c(ccc3ccccc32)oc1=O.Cc1cccc6n1.C57=O.N56 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.