ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
31233 | O=C(Nc1ccccc1C(=O)N1CCCCC1CCO)c1ccco1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][C][=C][C][=C][O][Ring1][Branch1] | c14ccccc16.N13CCCCC17.c15ccco1.O=C25.C36=O.C7CO.N24 |
31234 | COc1ccc(-n2ncc3c(N4CCOCC4)ncnc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | n17ncc2c6ncnc21.c15ccc7cc1.N16CCOCC1.CO5 |
31235 | Cc1nc(NC(=O)COc2ccc(Br)cc2)sc1C | [C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][C][=Ring1][P][C] | Cc1nc6sc1C.c15ccc(Br)cc1.C3(=O)C4.N36.O45 |
31236 | COc1ccccc1OCc1ccc(C(=O)NCc2ccco2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C] | c15ccccc16.c19ccc8o1.c1%10ccco1.C38=O.CO5.O46.C49.N37.C7%10 |
31238 | CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][S] | c15ccc(Cl)c6c1.c17cccnc1.CCCC3=O.C47=O.N35.N46 |
31239 | COc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C] | c16nc(C#N)c5o1.c14ccc6cc1.N15CCCC1.CO4 |
31240 | CCOc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | C128CCC(C)(C(=O)C1)C2(C)C.c16ccc7cc1.C48=O.CC5.O56.N47 |
31241 | Cc1cccc(-c2nc(C#N)c(N3CCOCC3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=N][=C][Ring2][Ring1][Ring1] | c15nc(C#N)c4o1.Cc1cccc5c1.N14CCOCC1 |
31242 | O=C(NC1CCCCC1)c1ccc(COCC(F)(F)F)o1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][N] | C15CCCCC1.c16ccc7o1.C4C(F)(F)F.O=C26.N25.C37.O34 |
31243 | NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][O][C][=Ring1][=C][N][C][C][C][Ring1][=C] | c15sc2nc3c(c6c2c1N)CCC3.c16ccco1.NC5=O |
31246 | COc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | c13ccccc15.C16CCN4CC1.S4(C)(=O)=O.C26=O.CO3.N25 |
31247 | COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1C | [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][C] | c13ccc(S5(=O)=O)cc1C.c16ccccc14.CO3.N56.O4C |
31248 | CCCn1nnc(NC(=O)COc2ccc(C)cc2C)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c15ccc(C)cc1C.n17nnc6n1.C3(=O)C4.CCC7.N36.O45 |
31249 | CCCn1nnc(NC(=O)c2ccccc2Cl)n1 | [C][C][C][N][N][=N][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][#C] | c15ccccc1Cl.n16nnc4n1.CCC6.C35=O.N34 |
31250 | O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nccs1 | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][=N][C][=C][S][Ring1][Branch1] | N15C(=O)c2ccccc2S1(=O)=O.O=C3CC5.c14nccs1.N34 |
31251 | CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccccn1 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Cl)cc1.CC3(C)C2=O.c16ccccn1.O34.N25.C56 |
31252 | CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(N)=O | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c14ccc(Cl)cc1.c15ccccc16.CC3(C)C2=O.C6(N)=O.O34.N25 |
31253 | Cc1cccc(OCC(=O)Nc2ccncc2)c1C | [C][C][=C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][C] | Cc1cccc5c1C.c16ccncc1.C4C3=O.O45.N36 |
31254 | CC(=O)Nc1cc(C(=O)OCC(=O)C(C)(C)C)ccc1C | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][S][C] | c15cc6ccc1C.C4C(=O)C(C)(C)C.CC3=O.C26=O.N35.O24 |
31256 | CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccncc1 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.CC3(C)C2=O.c15ccncc1.O34.N25 |
31257 | O=C(OCc1ccc(Br)cc1)c1cnccn1 | [O][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15ccc(Br)cc1.c14cnccn1.O=C24.O23.C35 |
31258 | CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | S7(=O)(=O)c1ccc5cc1.N13CCCC1.C4C3=O.CC6C.N67.O45 |
31259 | Cc1ccc(SC(C)C(=O)NCC(C)C)cc1 | [C][C][=C][C][=C][Branch1][P][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][S] | Cc1ccc5cc1.C4(C)C2=O.C3C(C)C.S45.N23 |
31260 | Cc1nc2cc(NC(=O)N3CCCC3)ccc2n1C | [C][C][=N][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][N][Ring1][P][C] | Cc1nc2cc6ccc2n1C.N15CCCC1.C45=O.N46 |
31261 | O=C(CSc1ccc(F)cc1)NCc1ccccc1 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(F)cc1.c15ccccc1.O=C2C4.S46.N23.C35 |
31262 | Cc1cc(C)c(S(=O)(=O)NCC(=O)NC2CC2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c(S5(=O)=O)c(C)c1.C4C3=O.C16CC1.N45.N36 |
31263 | Cc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c17ccc6cc1.S4(C)(=O)=O.C37=O.N46C.N35 |
31264 | COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc(S6(=O)=O)cc1.N13CCCCC1.C5C3=O.N56C.CO4 |
31265 | COc1ccccc1NC(=O)CSc1ncccn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1] | c13ccccc15.c16ncccn1.C2(=O)C4.CO3.N25.S46 |
31266 | COc1cc(CO)c(Br)cc1OCc1cccc(F)c1 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13cc5c(Br)cc14.c16cccc(F)c1.CO3.C5O.O24.C26 |
31267 | CCOc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c19ccc2c(c1)nc(C)n2C.c17ccc8cc1.C45=O.CC6.O67.N48.N59 |
31268 | Cc1nc2cc(NC(=O)NCc3ccco3)ccc2o1 | [C][C][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring1] | Cc1nc2cc7ccc2o1.c18ccco1.C45=O.N47.N56.C68 |
31270 | CCOC(=O)C1CCN(C(=O)Nc2ccc3c(c2)nc(C)n3C)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2] | c18ccc2c(c1)nc(C)n2C.C19CCN5CC1.C49=O.C56=O.CC7.O47.N68 |
31271 | COC(=O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c14ccc(S6(=O)=O)cc1.C2(=O)C3.C5(C)(C)C.CO2.O34.N56 |
31273 | CCCn1nnc(NC(=O)COc2ccc(Br)cc2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][P] | c15ccc(Br)cc1.n17nnc6n1.C3(=O)C4.CCC7.N36.O45 |
31274 | COc1cc(CO)c(Br)cc1OCc1ccccc1F | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13cc5c(Br)cc14.c16ccccc1F.CO3.C5O.O24.C26 |
31275 | CC(C)c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][P] | c16ccc5c(Br)c1.N13CCOCC1.C4C3=O.CC6C.O45 |
31277 | CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(F)cc1 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.C15CCCC1.C3C2=O.CN34.N25 |
31278 | Cc1ccc(NC(=O)COc2ccc(CO)cc2Cl)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1Cl.Cc1ccc6cc1.C3(=O)C4.N36.O45.C7O |
31279 | CCCn1nnc(NC(=O)c2cccc(OCC)c2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][=N][Ring1][P] | c17cccc5c1.n18nnc6n1.CCC8.C37=O.N36.O45.C4C |
31280 | CN(c1cccc(NC(=O)Cc2ccccc2)c1)S(C)(=O)=O | [C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc6c1.c17ccccc1.C3(=O)C7.S4(C)(=O)=O.CN45.N36 |
31281 | CCCn1nnc(NC(=O)c2cccc(Cl)c2Cl)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c15cccc(Cl)c1Cl.n16nnc4n1.CCC6.C35=O.N34 |
31283 | NC(=O)C1CCN(C(=O)COc2cccc3cccnc23)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c16cccc2cccnc12.C17CCN4CC1.C4(=O)C5.NC7=O.O56 |
31284 | COc1cc(CO)ccc1OCC(=O)Nc1ccc(C)cc1 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14cc7ccc15.c16ccc(C)cc1.C3C2=O.CO4.C7O.O35.N26 |
31285 | Cn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 | [C][N][N][=N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1nnc2cc6ccc21.c17cccc(Cl)c1.C45=O.N46.N57 |
31287 | CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c17ccc2c(c1)nc(C)n2C.c18ccc6cc1.CC8=O.C45=O.N46.N57 |
31288 | Cc1ccc(NC(=O)CSc2ncccn2)cc1C | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][C] | Cc1ccc5cc1C.c16ncccn1.C3(=O)C4.N35.S46 |
31290 | CCOc1cc(CO)ccc1OCc1ccccc1C#N | [C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c14cc6ccc15.c17ccccc1C#N.CC2.O24.C6O.O35.C37 |
31291 | COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc2c(c1)nc(C)n2C.c16cccc7c1.C45=O.CO6.N47.N58 |
31292 | COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc(S6(=O)=O)cc1.N13CCCCCC1.C5C3=O.N56C.CO4 |
31293 | CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)nnn2C | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | c17ccc2c(c1)nnn2C.c18ccccc1.CCC5.N356.C34=O.C68.N47 |
31294 | CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.c18ccccc1C.S5(C)(=O)=O.C37=O.N456.CN3.C48 |
31295 | CCCn1nnc(NC(=O)COc2ccc(CC)cc2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C] | c15ccc8cc1.n17nnc6n1.C3(=O)C4.CCC7.N36.O45.C8C |
31296 | O=S(=O)(c1cccs1)N1CCN(c2ccccc2F)CC1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | O=S3(=O)c1cccs1.N13CCN4CC1.c14ccccc1F |
31297 | CCNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N] | c14ccc(S7(=O)=O)cc1.C2(=O)C3.C6(C)C.CC5.N25.O34.N67 |
31298 | CCCn1nnc(NC(=O)COc2ccccc2Cl)n1 | [C][C][C][N][N][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][P] | c15ccccc1Cl.n17nnc6n1.C3(=O)C4.CCC7.N36.O45 |
31299 | COc1ccc(OC)c(S(=O)(=O)Nc2cccnc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c13ccc4c(S5(=O)=O)c1.c16cccnc1.CO3.O4C.N56 |
31300 | O=C(CSc1ccc(Cl)cc1)Nc1nccs1 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | c15ccc(Cl)cc1.c14nccs1.O=C2C3.S35.N24 |
31301 | O=C(CSc1ccc(Cl)cc1)Nc1ccc(O)cc1 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14ccc(O)cc1.O=C2C3.S35.N24 |
31302 | O=C(NC1C2CC3CC(C2)CC1C3)c1cccnc1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | C15C2CC3CC(C2)CC1C3.c16cccnc1.O=C46.N45 |
31303 | COc1cc(-c2nc3ccc(C)cc3c(=O)o2)ccc1OC(C)=O | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N][=C][C][=C][Ring2][Ring1][C][O][C][Branch1][C][C][=O] | c17nc2ccc(C)cc2c(=O)o1.c15cc7ccc16.C4(C)=O.CO5.O46 |
31304 | CC(=O)Nc1ccc(NC(=O)Cc2ccccc2)c(C)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P] | c15ccc6c(C)c1.c17ccccc1.C4(=O)C7.CC3=O.N35.N46 |
31305 | COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P] | c15ccc(S6(=O)=O)cc1.c17ccccc1C.C3(=O)C4.CO3.O45.N67 |
31306 | Cc1ccc(S(=O)(=O)NCC(=O)N2CCc3ccccc3C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S6(=O)=O)cc1.N14CCc2ccccc2C1.C5C4=O.N56 |
31307 | CCN(CC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl] | S5(=O)(=O)c1ccc2c(Cl)c1Cl.N345.CC3.C4C.O2C |
31309 | CN(c1cccc(NC(=O)c2ccccc2Cl)c1)S(C)(=O)=O | [C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc6c1.c17ccccc1Cl.S4(C)(=O)=O.CN45.C37=O.N36 |
31310 | CCOC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1 | [C][C][O][C][=Branch1][C][=O][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] | c16ccc(S7(=O)=O)cc1.N17CCCCC1.C3(=O)C5.CC4.O34.O56 |
31311 | CC(=O)c1ccc(NC(O)=Nc2ccc3c(c2)nnn3C)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | N4C(O)=Nc1ccc2c(c1)nnn2C.c15ccc4cc1.CC5=O |
31312 | CCOc1cc(CO)c(Br)cc1OC | [C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][O][C] | c13cc5c(Br)cc14.CC2.O23.C5O.O4C |
31313 | COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c13ccc4c(S5(=O)=O)c1.c16ccc7cc1.C7(N)=O.CO3.O4C.N56 |
31314 | COc1cc(CO)ccc1OCc1ccccc1C#N | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c13cc5ccc14.c16ccccc1C#N.CO3.C5O.O24.C26 |
31317 | Cc1nc2cc(NC(=O)N3CCCCC3)ccc2n1C | [C][C][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][C][C] | Cc1nc2cc6ccc2n1C.N15CCCCC1.C45=O.N46 |
31318 | CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][S][Ring1][P] | N4C1=NS(=O)(=O)c2ccccc21.c15nnc4s1.CCC5 |
31319 | CCOc1ccc(S(=O)(=O)NC2CCCC2)cc1 | [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] | c14ccc(S5(=O)=O)cc1.C16CCCC1.CC3.O34.N56 |
31320 | Cn1nnc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21 | [C][N][N][=N][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | N16CC2(C)CC1CC(C)(C)C2.Cn1nnc2cc7ccc21.C56=O.N57 |
31322 | Cc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring2][Ring1][C][N] | c15cc(Cl)cc(Cl)c1.Cc1nnc6n1N.C4C3=O.S46.N35 |
31323 | COc1ccc(C)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | c13ccc(C)cc15.C16CCN4CC1.S4(C)(=O)=O.C26=O.CO3.N25 |
31325 | CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | S7(=O)(=O)c1ccc5cc1.N13CCOCC1.C4C3=O.CC6C.N67.O45 |
31326 | O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 | [O][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][Branch1] | S4(=O)(=O)c1ccc(Cl)cc1.C15CCCC1.O=C2C3.N34.N25 |
31327 | COc1ccc(Cl)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | c13ccc(Cl)cc15.C16CCN4CC1.S4(C)(=O)=O.C26=O.CO3.N25 |
31328 | CC(C)CN1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O | [C][C][Branch1][C][C][C][N][C][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][Ring2][=O] | N17CC23C=CC(O2)C6C3C1=O.c18ccccc1.CC(C)C7.C46=O.O45.C58 |
31330 | Cn1nnc2cc(NC(=O)NCc3ccco3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1nnc2cc7ccc21.c18ccco1.C45=O.N47.N56.C68 |
31331 | Cn1nnc2cc(NC(=O)NCCC3=CCCCC3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1nnc2cc7ccc21.C6CC1=CCCCC1.C45=O.N47.N56 |
31333 | CCOc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n17c(=O)oc2ccccc21.c15ccccc16.C3(=O)C7.CC4.O45.N36 |
31334 | CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCCO2.N15CCC7CC1.CS5(=O)=O.C47=O.N46 |
31335 | CCOc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c14ccc(S6(=O)=O)cc1.c17cccc5c1.CC3.O34.N67.O5C |
31336 | CCc1ccc(OCC(=O)NCc2ccco2)c(Br)c1 | [C][C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][C] | c18ccc5c(Br)c1.c17ccco1.C4C3=O.CC8.O45.N36.C67 |
31337 | Cc1cccc(=NS(=O)(=O)c2cccs2)[nH]1 | [C][C][=C][C][=C][C][=Branch1][S][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][NH1][Ring1][#C] | Cc1cccc(=NS(=O)(=O)c2cccs2)[nH]1 |
31338 | COc1ccccc1OCC(=O)Nc1cc(C)ccc1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O] | c16cc(C)ccc1O.c14ccccc15.C3C2=O.CO4.O35.N26 |
31339 | CN(c1ccc(C(=O)NC2CCCCC2)cc1)S(C)(=O)=O | [C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc7cc1.C16CCCCC1.S4(C)(=O)=O.CN45.C37=O.N36 |
31341 | CCOc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.C18CCN6CC1.S6(C)(=O)=O.C38=O.CC4.O45.N37 |
31342 | Cc1cc(C)c(S(=O)(=O)NCC(=O)NCC2CCCO2)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][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c(S6(=O)=O)c(C)c1.C17CCCO1.C4C3=O.N46.N35.C57 |
31343 | CCC(C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc16.c17ccccc1.CCC5C.C28=O.C34=O.N25.N36.N47 |
31344 | CC1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)nnn2C | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | CC1Cc2ccccc2N13.c15ccc2c(c1)nnn2C.C34=O.N45 |
31345 | COc1ccccc1NC(=O)Nc1ccc2c(c1)nnn2C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | c17ccc2c(c1)nnn2C.c15ccccc16.C34=O.CO5.N36.N47 |
31346 | Cc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | c17ccc2c(c1)nnn2C.Cc1ccc6cc1C.C45=O.N46.N57 |
31347 | CCc1cccc(C)c1NC(=O)COc1ccc(NC(C)=O)cc1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c18cccc(C)c16.c15ccc7cc1.C2(=O)C4.C3(C)=O.CC8.N26.O45.N37 |
31348 | Cc1nc(CC(O)C(Cl)(Cl)Cl)c2cc(C)oc2n1 | [C][C][=N][C][Branch1][=C][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=C][C][=C][Branch1][C][C][O][C][Ring1][=Branch1][=N][Ring1][P] | Cc1nc3c2cc(C)oc2n1.C3C(O)C(Cl)(Cl)Cl |
31349 | CCCn1nnc(NC(=O)c2ccc(C(C)C)cc2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring1][P] | c15ccc7cc1.n16nnc4n1.CCC6.C35=O.C7(C)C.N34 |
31350 | COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.C18CCN6CC1.S6(C)(=O)=O.C38=O.CO4.N37.O5C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.