ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
8243 | CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCC2 | [C][C][=Branch1][C][=O][N][C][S][C][=C][Branch2][Ring1][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][S] | c15sc2c(c17)CCC2.c16ccccc1Cl.CC3=O.C47=O.N35.N46 |
8244 | CC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | c15nc2ccc(Cl)cc2s1.N14CCN5CC1.CC4=O |
8245 | CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][Ring1][Branch1] | c18c6sc2c1CCC2.c17ccco1.C38=O.C47=O.CC5.O35.N46 |
8246 | CS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | c15nc2ccc(Cl)cc2s1.N14CCN5CC1.CS4(=O)=O |
8247 | O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCC2)c1ccco1 | [O][=C][Branch2][Ring1][N][N][C][S][C][=C][Branch1][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c15sc2c(c17)CCC2.N14CCOCC1.c16ccco1.O=C36.C47=O.N35 |
8248 | CSc1nc(N)n(-c2cc(C(F)(F)F)ccn2)n1 | [C][S][C][N][=C][Branch1][C][N][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][N][=Ring1][S] | c15nc(N)n4n1.c14cc3ccn1.C3(F)(F)F.CS5 |
8249 | CSc1nc(N)n(-c2ncccc2C(F)(F)F)n1 | [C][S][C][N][=C][Branch1][C][N][N][Branch1][P][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][S] | c15nc(N)n4n1.c14ncccc13.C3(F)(F)F.CS5 |
8253 | NC(=O)CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][S][Ring1][#C] | c16ccc4cn1.c15nnc6s1.NC(=O)C3.C4(F)(F)F.S35 |
8254 | CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCC2 | [C][C][=Branch1][C][=O][N][C][S][C][=C][Branch2][Ring1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][S] | c15sc2c(c17)CCC2.c16ccc(Cl)cc1.CC3=O.C47=O.N35.N46 |
8257 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccn1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc17.c15ccccc1.c16ccccn1.O=C26.C37=O.N24.N35 |
8259 | Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccn2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | Cc1cccc5c1.c18ccccc16.c17ccccn1.C38=O.C47=O.N35.N46 |
8260 | CC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][P] | S3(=O)(=O)c1ccc(Cl)cc1.c15cccc4c1.CC5=O.N34 |
8261 | O=S(=O)(c1ccc2c(c1)OCCO2)N1CCOCC1 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc2c(c1)OCCO2.N13CCOCC1 |
8263 | COC(=O)c1sccc1OCc1nnc(-c2ccc(OC)cc2)o1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring1][=N] | c19ccc6cc1.c17sccc15.c18nnc9o1.C37=O.CO3.O45.C48.O6C |
8265 | COC(=O)c1sccc1OCc1nnc(-c2ccc(C)cc2)o1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N] | c18ccc(C)cc1.c16sccc15.c17nnc8o1.C36=O.CO3.O45.C47 |
8266 | CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCC(C)C2 | [C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][P][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][C][Ring1][P] | c15sc2c(c17)CCC(C)C2.c16ccccc1.CC3=O.C47=O.N35.N46 |
8267 | CC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)N(C)C)C1 | [C][C][C][C][C][=C][Branch2][Ring1][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][#Branch1] | CC1CCc2c(sc6c28)C1.c17ccccc1.C47=O.C58=O.N5(C)C.N46 |
8270 | O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccs1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc17.c14ccccn1.c16cccs1.O=C26.C37=O.N25.N34 |
8272 | COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c15ccc6cc1.c18ccccc17.c19cccnc1.C38=O.C49=O.CO5.N36.N47 |
8273 | O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccco1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14ccccc17.C15CCCCC1.c16ccco1.O=C26.C37=O.N24.N35 |
8274 | CC(NC(=O)c1ccccc1NC(=O)c1ccco1)c1ccccc1 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc15.c18ccccc1.c16ccco1.CC48.C27=O.C36=O.N24.N35 |
8275 | O=C(Nc1ccccc1C(=O)NCCc1ccccc1)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][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc17.c18ccccc1.c16ccco1.O=C26.C37=O.C4C8.N25.N34 |
8276 | CCOC(=O)c1nc(C)nc(Sc2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C] | c15nc(C)nc6c1C.c17ccccc1.C35=O.CC4.O34.S67 |
8277 | CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c18ccccc16.c17cccs1.CCC4.N245.C5CC.C28=O.C37=O.N36 |
8278 | O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccs1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c14ccccc16.N13CCOCC1.c15cccs1.O=C25.C36=O.N24 |
8279 | CC(C)(C)c1csc(-c2ccc(-n3cncn3)nc2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][=N][Ring1][S] | c16ccc5nc1.c14csc6n1.n15cncn1.CC4(C)C |
8280 | c1ccc(CSc2nnc(-c3cnccn3)s2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c1ccc5cc1.c16nnc7s1.c17cnccn1.C45.S46 |
8281 | Cc1ccc(CSc2nnc(-c3cnccn3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c16nnc7s1.c17cnccn1.C45.S46 |
8282 | C=CCN1C(=O)C2(N=C(O)c3ccccc3N2)c2ccccc21 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][P][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | C=CCN1C(=O)C2(N=C(O)c3ccccc3N2)c2ccccc21 |
8284 | CC(C)(C)C(=O)CSc1nnc(-c2cnccn2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][Ring1][O] | CC(C)(C)C(=O)C3.c14nnc5s1.c15cnccn1.S34 |
8285 | O=C(CSc1nnc(-c2cnccn2)s1)Nc1ccccc1 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnc7s1.c17cnccn1.c15ccccc1.O=C3C4.S46.N35 |
8286 | N#CC12CC(O)(CC(c3ccccc3)C1(C#N)C#N)NC2=O | [N][#C][C][C][C][Branch1][C][O][Branch2][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][Branch1][Ring1][C][#N][C][#N][N][C][Ring2][Ring1][Ring1][=O] | N#CC12CC(O)(CC4C1(C#N)C#N)NC2=O.c14ccccc1 |
8287 | Cc1nn(CC(=O)N2CCCCC2)c(=O)c2ccccc12 | [C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Cc1nn4c(=O)c2ccccc12.N13CCCCC1.C4C3=O |
8288 | O=S(=O)(CCc1nc2ccccc2s1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S(=O)(CC3)c1ccc(Cl)cc1.c13nc2ccccc2s1 |
8289 | NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ccccc2c(=O)n14.c15ccccc1.NC(=O)C3.S36.C45 |
8291 | CCN(CC)C(=O)Cn1nc(C)c2ccccc2c1=O | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | n16nc(C)c2ccccc2c1=O.C3(=O)C6.N345.CC4.C5C |
8292 | Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1 | [C][C][=N][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn(C3=O)c(C)c14.c13cccnc1.c15ccccc1.S45 |
8294 | CC(=O)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][=N][Ring1][P] | c16ccc4nc1.c15csc6n1.C3C(F)(F)F.CC5=O.O34 |
8295 | Cc1cc(C(=O)Nc2cccnc2)nn1C(C)(C)C | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc5nn16.c14cccnc1.C6(C)(C)C.C35=O.N34 |
8296 | CCOC(=O)c1oc2ccc(Br)cc2c1N | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N] | c15oc2ccc(Br)cc2c1N.C35=O.CC4.O34 |
8297 | CC(=O)Oc1cc2c(C(C)=O)coc2c(Cl)c1Cl | [C][C][=Branch1][C][=O][O][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][O][C][=Ring1][Branch2][C][Branch1][C][Cl][=C][Ring1][=N][Cl] | c14cc2c5coc2c(Cl)c1Cl.CC3=O.C5(C)=O.O34 |
8298 | CCOC(=O)c1cc(C)nn1Cc1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14cc(C)nn15.c16ccc(C)cc1.C24=O.CC3.O23.C56 |
8299 | Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccccc1 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nc5cc14.c13ccccc1.C5(C)(C)C.C24=O.N23 |
8300 | OC1CCCc2c1[nH]c1ccc(Br)cc21 | [O][C][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1] | OC1CCCc2c1[nH]c1ccc(Br)cc21 |
8301 | COc1ccccc1NC(=O)c1cc(C(C)(C)C)nn1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C] | c13ccccc14.c15cc6nn1C.C6(C)(C)C.C25=O.CO3.N24 |
8302 | COc1ccc2cc(S(=O)(=O)Nc3cccnc3)ccc2c1 | [C][O][C][=C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2cc(S5(=O)=O)ccc2c1.c16cccnc1.CO4.N56 |
8306 | Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCCC3 | [N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][P][Ring1][=Branch1][C][C][C][C][Ring1][Branch2] | Nc1c5sc2nc3c(cc12)CCCC3.N14CCOCC1.C45=O |
8312 | CCOC(=O)c1sc2nc(CC)n(N)c(=O)c2c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][Branch1][Ring1][C][C][N][Branch1][C][N][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=Ring1][=N][C] | c15sc2nc6n(N)c(=O)c2c1C.C35=O.CC4.O34.C6C |
8313 | CCc1nc2scc(-c3ccccc3)c2c(=O)n1N | [C][C][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][S][N] | c14nc2scc5c2c(=O)n1N.c15ccccc1.CC4 |
8315 | COc1ccc(N2C(=O)c3ccccc3C2(O)c2ncc[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][O][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | N15C(=O)c2ccccc2C1(O)c1ncc[nH]1.c14ccc5cc1.CO4 |
8316 | CCn1ccnc1C(O)c1cc(OC)ccc1OC | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] | c16cc2ccc13.n14ccnc15.C56O.CC4.O2C.O3C |
8318 | N#Cc1cnn(-c2ncnc3sc4c(c23)CCCC4)c1N | [N][#C][C][C][=N][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Ring2][Ring1][C][N] | c15ncnc2sc3c(c12)CCCC3.N#Cc1cnn5c1N |
8319 | COc1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | C14OC(=O)C(C)(C)C(=O)C1(C)C.c13ccc4cc1.CO3 |
8320 | COc1ccc(NC(=O)CSc2nnc(C)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c14ccc7cc15.c18nnc(C)s1.C3(=O)C6.CO4.N37.S68.O5C |
8321 | O=C(CSc1nccc(-c2ccccc2)n1)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c15nccc6n1.c16ccccc1.N13CCOCC1.O=C3C4.S45 |
8322 | Cc1ccnc(SCC(=O)Nc2ccccc2)n1 | [C][C][=C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | Cc1ccnc6n1.c15ccccc1.C4C3=O.S46.N35 |
8323 | CSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1 | [C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17n[nH]c(=O)n16.c16ccc4cc1.c15ccccc1.CS7.O34.C35 |
8324 | CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2 | [C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c13ccc2c(c1)OCCO2.c14n[nH]c(=O)n13.CS4 |
8325 | CC(C)Sc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2 | [C][C][Branch1][C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.c15n[nH]c(=O)n14.CC3C.S35 |
8326 | CC1(O)NC(=O)C2(C#N)C(C#N)(C#N)C12c1ccccc1 | [C][C][Branch1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(O)NC(=O)C2(C#N)C(C#N)(C#N)C123.c13ccccc1 |
8328 | CSc1nnc(C)n1-c1ccc(OCc2ccccc2)cc1 | [C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17nnc(C)n16.c16ccc4cc1.c15ccccc1.CS7.O34.C35 |
8329 | COc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][=C][Ring2][Ring1][=Branch1] | c15ccc6cc1.c17nnn8c1N.c19ccccc1.C47=O.CO5.N46.C89 |
8330 | COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1N | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N] | c14ccccc15.c16nnn7c1N.c18ccccc1.C36=O.CO4.N35.C78 |
8331 | COC(=O)CC1(O)c2ccccc2C(=O)N1Cc1ccc(OC)cc1 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | C3(=O)CC1(O)c2ccccc2C(=O)N15.c16ccc4cc1.CO3.C56.O4C |
8332 | CC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C | [C][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C] | c14c(Cl)cccc1Cl.c13c4noc1C.CC3=O |
8334 | CCC(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F | [C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | N13C2C=CC(C2)C145.CCC3=O.C4(F)(F)F.C5(F)(F)F |
8338 | c1ccc(CSc2nncn2-c2ccc3c(c2)OCCO3)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c1ccc5cc1.c17nncn16.C45.S47 |
8339 | O=C1c2ccccc2C(O)(Cc2ccccc2)N1Cc1cccnc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C1c2ccccc2C(O)(C4)N13.c14ccccc1.c15cccnc1.C35 |
8340 | COC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][P] | c17ccc6cc1.c18nccn1C.C4(=O)C5.C37=O.CO3.N46.S58 |
8341 | COc1cc(S(N)(=O)=O)c(OC)cc1Cl | [C][O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Cl] | c12cc(S(N)(=O)=O)c3cc1Cl.CO2.O3C |
8344 | Cn1c(=O)c2c(n(C)c1=O)n(Cc1ccccc1)c(=O)n2C | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][Branch1][C][C][C][Ring1][Branch2][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C] | Cn1c(=O)c2c(n3c(=O)n2C)n(C)c1=O.c14ccccc1.C34 |
8348 | Cc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c16ccc(F)cc1.C4C3=O.O45.N36 |
8350 | COc1ccc(NC(=O)c2cc3ccccc3o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C] | c18cc2ccccc2o1.c15ccc7cc16.C48=O.CO5.N47.O6C |
8351 | Cc1ccc(NC(=O)c2cc(C)n(C(C)(C)C)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4cc1.c15cc(C)n6n1.C6(C)(C)C.C35=O.N34 |
8352 | NC(=O)C1CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][C][Ring2][Ring1][Branch1] | c15ccc(C#Cc2ccccc2)o1.C16CCN4CC1.NC6=O.C45=O |
8353 | N#CCc1nc(-c2ccc3c(c2)OCCO3)cs1 | [N][#C][C][C][=N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][S][Ring1][#C] | c15ccc2c(c1)OCCO2.c14nc5cs1.N#CC4 |
8354 | O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCCC1 | [O][=C][Branch2][Ring1][O][C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | c16ccc2c3c(c(=O)oc2c1)CCC3.N14CCCCC1.O=C4C5.O56 |
8356 | Cc1cc(C(=O)Nc2ccccc2)nn1C(C)(C)C | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc5nn16.c14ccccc1.C6(C)(C)C.C35=O.N34 |
8357 | CCOC(=O)c1sc(COc2ccccc2OC)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=Ring1][#C][C] | c18sc9nc1C.c16ccccc17.C38=O.CC4.O34.C59.O56.O7C |
8358 | Cc1ccc(-n2nc(C)c3c(=O)oc(C)cc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][C][=Ring1][Branch2][Ring1][N][C][=C][Ring2][Ring1][C] | n14nc(C)c2c(=O)oc(C)cc21.Cc1ccc4cc1 |
8359 | N#Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5cc1.c16ccc(F)cc1Cl.N15CCN4CC1.C46=O |
8360 | N#Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | N#Cc1ccc5cc1.N15CCN4CC1.c16cccs1.C46=O |
8361 | N#Cc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | N#Cc1ccc5cc1.N15CCN4CC1.c16ccco1.C46=O |
8362 | O=C(c1ccco1)N1CCN(c2nc(-c3cccs3)ns2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][S][Ring1][#Branch2][C][C][Ring1][S] | N14CCN5CC1.c15nc7ns1.c16ccco1.c17cccs1.O=C46 |
8363 | COc1ccc(C2CC3(O)CC(C#N)(C(=O)N3)C2(C#N)C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][Branch1][C][O][C][C][Branch1][Ring1][C][#N][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Ring1][N][Branch1][Ring1][C][#N][C][#N][C][=C][Ring2][Ring1][=Branch1] | C15CC2(O)CC(C#N)(C(=O)N2)C1(C#N)C#N.c14ccc5cc1.CO4 |
8364 | COC(=O)CNC(=O)c1ccncc1Br | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Br] | c15ccncc1Br.C2(=O)C4.C35=O.CO2.N34 |
8367 | O=C(NCCN1Cc2ccccc2C1=O)Nc1cccc(Cl)c1 | [O][=C][Branch2][Ring1][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | N17Cc2ccccc2C1=O.c16cccc(Cl)c1.O=C34.C5C7.N35.N46 |
8368 | O=C(Nc1cccnc1)c1cccc(Cl)c1Cl | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c14cccc(Cl)c1Cl.c13cccnc1.O=C24.N23 |
8369 | O=C(NCCN1Cc2ccccc2C1=O)NC1CCCCC1 | [O][=C][Branch2][Ring1][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | N17Cc2ccccc2C1=O.C16CCCCC1.O=C34.C5C7.N35.N46 |
8370 | COc1ccc(NC(=O)c2ccccc2)cc1Cl | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][Cl] | c14ccc5cc1Cl.c16ccccc1.C36=O.CO4.N35 |
8372 | COc1ccc(CCNC(=O)c2nc3ccccc3[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c17nc2ccccc2[nH]1.c15ccc8cc1.C8C6.C47=O.CO5.N46 |
8373 | Cn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14ccc5cc1.C5(C)(C)C.C34 |
8374 | COC(=O)Oc1cc2oc(=O)sc2cc1Br | [C][O][C][=Branch1][C][=O][O][C][=C][C][O][C][=Branch1][C][=O][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Br] | c15cc2oc(=O)sc2cc1Br.C34=O.CO3.O45 |
8376 | Cc1cc(C)cc(OCC(=O)NCc2ccccc2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cc5cc(C)c1.c17ccccc1.C4C3=O.O45.N36.C67 |
8377 | CCOC(=O)c1nnn(-c2ccc(Br)cc2)c1C | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][N][C] | c15nnn6c1C.c16ccc(Br)cc1.C35=O.CC4.O34 |
8378 | CC(C)c1ccc(OCC(=O)NCc2ccco2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P] | c18ccc5cc1.c17ccco1.C4C3=O.CC8C.O45.N36.C67 |
8379 | Cc1cc(C)cc(OCC(=O)NCc2ccco2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1cc5cc(C)c1.c17ccco1.C4C3=O.O45.N36.C67 |
8381 | Cc1ccc(OCC(=O)NCc2ccco2)cc1C | [C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P][C] | Cc1ccc5cc1C.c17ccco1.C4C3=O.O45.N36.C67 |
8382 | CC(C)c1ccc(OCC(=O)Nc2nccs2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][S] | c17ccc5cc1.c16nccs1.C4C3=O.CC7C.O45.N36 |
8383 | Cc1cccc2[nH]c(SCC(=O)N3CCOCC3)nc12 | [C][C][=C][C][=C][C][NH1][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1cccc2[nH]c6nc12.N14CCOCC1.C5C4=O.S56 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.