ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
12341 | O=C(c1cccc(Cl)c1)n1nnc2ccccc21 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C3n1nnc2ccccc21.c13cccc(Cl)c1 |
12342 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(F)cc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c17ccc8c6c1.c19ccc(F)cc1.C37=O.C48=O.C59=O.CO3.O4C.N56 |
12343 | COC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc5cc1.c17ccc(F)cc1.C36=O.C47=O.CO3.N45 |
12344 | COc1ccc(OC)c(NS(=O)(=O)Cc2ccccc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c13ccc4c6c1.c17ccccc1.S5(=O)(=O)C7.CO3.O4C.N56 |
12345 | O=S(=O)(Cc1ccccc1)NCC1CCCO1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | c15ccccc1.O=S3(=O)C5.C14CCCO1.N23.C24 |
12346 | Cc1cccc(C(=O)Nn2cnc3ccccc3c2=O)c1 | [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][Ring2][Ring1][Ring2] | C4(=O)Nn1cnc2ccccc2c1=O.Cc1cccc4c1 |
12347 | CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][C][C][Ring1][#C][=O] | c16cc2c(n7c1=O)CCCC2=O.c17ccccc1.C46=O.CC5.O45 |
12349 | Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1onc5c14.c15ccccc1Cl.N13CCCC1.C34=O |
12350 | O=S(=O)(Cc1ccccc1)Nc1nccs1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | c14ccccc1.O=S2(=O)C4.c13nccs1.N23 |
12351 | COC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc5cc1.c17ccccc1.S4(=O)(=O)C7.C36=O.CO3.N45 |
12353 | CC1CN(S(=O)(=O)Cc2ccccc2)CC(C)O1 | [C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring1][P] | CC1CN3CC(C)O1.c14ccccc1.S3(=O)(=O)C4 |
12354 | CC1CN(S(=O)(=O)c2ccc(Br)cc2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring1][P] | S3(=O)(=O)c1ccc(Br)cc1.CC1CN3CC(C)O1 |
12355 | Brc1ccc(NCc2ccccn2)cc1 | [Br][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | Brc1ccc4cc1.c15ccccn1.N34.C35 |
12356 | COc1ccc(C(=O)N2CC(C)CC(C)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][O][C] | c14ccc6cc15.N13CC(C)CC(C)C1.C36=O.CO4.O5C |
12357 | COc1ccc(C(=O)n2nnc3ccccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P][O][C] | C6(=O)n1nnc2ccccc21.c14ccc6cc15.CO4.O5C |
12359 | COc1cc(OC)cc(C(=O)n2nnc3ccccc32)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | C6(=O)n1nnc2ccccc21.c14cc5cc6c1.CO4.O5C |
12360 | Cc1ccc(-n2nc(C)c3c(C)cc(=O)oc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][C][C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][Ring1][N][C][=C][Ring2][Ring1][C] | n14nc(C)c2c(C)cc(=O)oc21.Cc1ccc4cc1 |
12361 | CCOc1ccc(C(=O)n2nnc3ccccc32)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P] | C6(=O)n1nnc2ccccc21.c15ccc6cc1.CC4.O45 |
12363 | COc1cccc(C(=O)N2CCc3ccccc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][P] | N14CCc2ccccc21.c15cccc6c1.C46=O.CO5 |
12365 | O=C1CCC(C(=O)NCc2ccc(Cl)cc2)N1 | [O][=C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S] | c16ccc(Cl)cc1.O=C1CCC5N1.C35=O.N34.C46 |
12366 | CC(=O)Oc1ccc(C(=O)N(C)c2ccccc2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16ccccc1.CC3=O.C47=O.N46C.O35 |
12367 | CCN(C(=O)c1ccc(OC(C)=O)cc1)c1ccccc1C | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c17ccc4cc1.c16ccccc1C.N356.C37=O.C2(C)=O.CC5.O24 |
12368 | CC(=O)Oc1ccc(C(=O)NCCc2ccccc2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc7cc1.c18ccccc1.CC3=O.C47=O.C6C8.O35.N46 |
12369 | CC(=O)Oc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][P] | c16ccc(F)c(Cl)c1.c15ccc7cc1.CC3=O.C47=O.O35.N46 |
12370 | O=C1CCC(C(=O)Nc2cccc(Br)c2)N1 | [O][=C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Ring1][#C] | c14cccc(Br)c1.O=C1CCC5N1.C35=O.N34 |
12371 | CC(=O)Oc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P] | c16ccc(F)cc1F.c15ccc7cc1.CC3=O.C47=O.O35.N46 |
12374 | COc1ccc(NC(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc7c6c1.c19ccc8cc1.C39=O.C4(C)=O.CO5.N37.N48.O6C |
12375 | CC(=O)Nc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P] | c16ccc(Br)cc1C.c15ccc7cc1.CC3=O.C47=O.N35.N46 |
12376 | CC(=O)Nc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P] | c16ccc(F)c(F)c1.c15ccc7cc1.CC3=O.C47=O.N35.N46 |
12377 | COC(=O)CNC(=O)c1ccc(NC(C)=O)cc1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c17ccc6cc1.C2(=O)C5.C37=O.C4(C)=O.CO2.N35.N46 |
12379 | O=C(NCc1ccc(Cl)cc1)N1CCOCC1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc(Cl)cc1.N13CCOCC1.O=C23.N24.C45 |
12381 | COc1ccccc1CC(=O)Nc1cccc(C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c13ccccc15.c14cccc(C)n1.C5C2=O.CO3.N24 |
12382 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCCC1 | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15c(Cl)cccc1Cl.Cc1onc5c14.N13CCCCC1.C34=O |
12383 | Cn1c(=O)c2c(ncn2CC(=O)N2CCCCC2)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(ncn24)n(C)c1=O.N13CCCCC1.C4C3=O |
12384 | COc1ccccc1CC(=O)Nc1cccc(F)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13ccccc15.c14cccc(F)c1.C5C2=O.CO3.N24 |
12386 | COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1.CO4 |
12387 | CC(=O)Nc1ccc(C(=O)n2cnc3cc(C)c(C)cc32)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][Ring1] | C6(=O)n1cnc2cc(C)c(C)cc21.c15ccc6cc1.CC4=O.N45 |
12388 | Cc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)nc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][C][=Ring1][N][C][N][=C][Ring2][Ring1][=Branch1] | Cc1ccc5nc1.c16c7noc1C.c17ccccc1Cl.C46=O.N45 |
12392 | Cc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1 | [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][=N][Ring2][Ring1][C] | c16ccc2c(c1)OCO2.Cc1cccc5n1.C46=O.N45 |
12393 | COc1cc(C(=O)Nc2ccc(F)cc2F)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.c17ccc(F)cc1F.C38=O.CO4.N37.O5C.O6C |
12395 | COc1cc(C(=O)n2nnc3ccccc32)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | C7(=O)n1nnc2ccccc21.c14cc7cc5c16.CO4.O5C.O6C |
12400 | CCOC(=O)CSc1nc2ccc(N)cc2s1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c16nc2ccc(N)cc2s1.C3(=O)C5.CC4.O34.S56 |
12401 | Cc1ccccc1NC(=O)CSc1nc2ccc(N)cc2s1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c16nc2ccc(N)cc2s1.Cc1ccccc15.C3(=O)C4.N35.S46 |
12403 | Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1 | [N][C][=C][C][=C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Nc1ccc2nc6sc2c1.c15ccccc1.C4C5=O.S46 |
12404 | O=C(Cc1ccccc1)N1CCN(C(=O)c2ccccc2F)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | N13CCN4CC1.c15ccccc1F.c16ccccc1.O=C3C6.C45=O |
12405 | COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccccc1OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C2(=O)C1=C(C)N(C)C(C)=C(C3=O)C15.c15ccccc14.CO2.O3C.O4C |
12406 | CC(=O)Nc1ccc(NS(=O)(=O)Cc2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc6cc1.c17ccccc1.S4(=O)(=O)C7.CC3=O.N35.N46 |
12408 | COc1ccc(C(O)c2nc3ccccc3n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C] | c15nc2ccccc2n1C.c14ccc6cc1.C56O.CO4 |
12409 | NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][S] | c15ccc4cc1.c16ccccc1Br.NC5=O.C36=O.N34 |
12410 | COc1cc2c(cc1OC)C(c1ccccc1Cl)NC(=O)C2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][Ring2][Ring1][C] | c13cc2c(cc14)C(c1ccccc1Cl)NC(=O)C2.CO3.O4C |
12411 | COc1cc(C=c2sc3nc4c(C)cccc4n3c2=O)ccc1O | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][S][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][Branch1][O] | c15cc(C=c2sc3nc4c(C)cccc4n3c2=O)ccc1O.CO5 |
12412 | COc1ccc(N2C(=O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1] | c14ccc(N2C(=O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1.CO4 |
12413 | CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 | [C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][P] | S5(=O)(=O)c1ccc6cc1.c17ccc(C)c(C)c1.CC3=O.C47=O.N35.N46 |
12414 | COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NC(=O)C2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring2][Ring1][C] | c13cc2c(cc14)C(c1ccc(Cl)cc1)NC(=O)C2.CO3.O4C |
12415 | O=C(Nc1nnc(-c2ccncc2)s1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14nnc6s1.c16ccncc1.O=C35.N34 |
12417 | CC1(C)Cc2ccccc2-c2nnc(-c3ccncc3)n21 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][Ring2][Ring1][Ring2] | CC1(C)Cc2ccccc2-c2nnc4n21.c14ccncc1 |
12418 | NC(=O)c1cc(Br)cn(-c2ccccc2)c1=O | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c13cc(Br)cn4c1=O.c14ccccc1.NC3=O |
12419 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(C)=C(C3=O)C14.c14ccc(O)cc1.CO2.O3C |
12420 | CC(Oc1ccccc1)C(=O)NCc1cccnc1 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc1.c16cccnc1.CC3C2=O.O34.N25.C56 |
12422 | CC(C)C(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring1][#C] | c17ccc5cc1.c14nnc6s1.CC(C)C3=O.N5(C)C.N34.S67 |
12423 | CC(=O)Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring1][=C] | c16ccc(Cl)c(Cl)c1.c14nnc5s1.CC3=O.N34.C56 |
12425 | COc1ccc(NC(=O)c2cc(C(C)=O)oc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][O][C][=Ring1][Branch2][C][C][=C][Ring2][Ring1][C] | c14ccc5cc1.c17cc6oc1C.C37=O.C6(C)=O.CO4.N35 |
12428 | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NC(C)(C)C | [C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1c(Cl)c5nn14.C5(F)(F)F.C4C2=O.C3(C)(C)C.N23 |
12430 | Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1cccnc1 | [C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1c(Cl)c5nn14.c13cccnc1.C5(F)(F)F.C4C2=O.N23 |
12431 | COCC(C)NC(=O)Cn1nc(C(F)(F)F)cc1C | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C] | n15nc6cc1C.C3C4C.C2(=O)C5.C6(F)(F)F.CO3.N24 |
12432 | NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2 | [N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][S] | c13cc2n(n1)C(C(F)(F)F)CC4N2.c14cccs1.NC3=O |
12433 | COc1ccc(C2CC(C(F)(F)F)n3ncc(C(N)=O)c3N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | C16CC(C(F)(F)F)n2ncc5c2N1.c14ccc6cc1.C5(N)=O.CO4 |
12434 | NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F | [N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c13cnn2c1NC4CC2C(F)(F)F.c14cccs1.NC3=O |
12435 | Cc1ccc(C2CC(C(F)(F)F)n3nc(C(N)=O)cc3N2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | C15CC(C(F)(F)F)n2nc4cc2N1.Cc1ccc5cc1.C4(N)=O |
12436 | NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2 | [N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C] | c13cc2n(n1)C(C(F)(F)F)CC4N2.c14ccc(Cl)cc1.NC3=O |
12437 | CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(O)CS3 | [C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring1][S][C][C][Branch1][C][O][C][S][Ring1][#Branch2] | CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(O)CS3 |
12438 | COC(=O)C1CC=CCC1C(=O)c1c[nH]c2ccccc12 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.C14CC=CCC15.C34=O.C56=O.CO3 |
12439 | Cc1cc(C)c(-n2nnnc2SCC(=O)N2CCCCC2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c5c(C)c1.n15nnnc16.N13CCCCC1.C4C3=O.S46 |
12440 | O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCCCC1 | [O][=C][Branch2][Ring1][=Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc(F)cc1.n14nnc5n1.N13CCCCC1.O=C3C4 |
12441 | COc1ccc(-c2nnn(Cc3cccc(F)c3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.c17cccc(F)c1.c18nnn6n1.CO4.C67.O5C |
12442 | Cn1c(SCc2nc3ccccc3n2CCO)nc2ccccc21 | [C][N][C][Branch2][Ring1][Ring1][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c7nc2ccccc21.c16nc2ccccc2n15.C5CO.S47.C46 |
12443 | O=C(Cc1ccc(Cl)cc1)Nc1c[nH]c(=O)[nH]c1=O | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c13c[nH]c(=O)[nH]c1=O.c14ccc(Cl)cc1.O=C2C4.N23 |
12444 | COc1ccc(Cc2nc3ccc(OC(C)=O)cc3c(=O)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c17nc2ccc6cc2c(=O)o1.c15ccc8cc1.C4(C)=O.CO5.C78.O46 |
12445 | COc1ccc(-c2nnn(CC(=O)Nc3ccccc3Cl)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c16ccccc1Cl.c18nnn7n1.C7C4=O.CO5.N46 |
12446 | CCC(NC(=O)Nc1ccccc1)c1ccccc1 | [C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.c16ccccc1.CCC46.C23=O.N24.N35 |
12447 | CCOc1cccc(C(=O)Nc2ccc(Br)cn2)c1 | [C][C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring1][S] | c15cccc7c1.c16ccc(Br)cn1.C37=O.CC4.O45.N36 |
12448 | CC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C] | c15ccc2oc6nc2c1.c16ccncc1.CC4=O.N45 |
12449 | O=C(Nc1ccccc1OC(F)(F)F)c1cccnc1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc13.c15cccnc1.O3C(F)(F)F.O=C25.N24 |
12450 | CCc1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc(S(N)(=O)=O)cc1.c17ccc5cc1.C4C3=O.CC7.O45.N36 |
12451 | NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 | [N][S][=Branch1][C][=O][=Branch1][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] | NS(=O)(=O)c1ccc5cc1.c16cc2ccccc2o1.C46=O.N45 |
12452 | O=C(COc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c17ccc8cc1.c16ccccc1.c19ccco1.O=C3C5.C49=O.O56.N37.N48 |
12454 | O=S(=O)(Nc1ccccn1)c1c(Cl)cccc1Cl | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | O=S2(=O)c1c(Cl)cccc1Cl.c13ccccn1.N23 |
12455 | O=C(N1CCCC1)C1(c2ccccc2)CCOCC1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | C145CCOCC1.c15ccccc1.N13CCCC1.O=C34 |
12456 | O=C(N1CCOCC1)C1(c2ccccc2)CCOCC1 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | C145CCOCC1.N13CCOCC1.c15ccccc1.O=C34 |
12457 | COc1cccc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.C189CCOCC1.c19ccccc1.C47=O.CO5.N46.C68 |
12458 | COc1ccc(CC(=O)NCC2(c3ccccc3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.C179CCOCC1.c19ccccc1.C8C4=O.CO5.N46.C67 |
12459 | COc1cc2c(cc1OC)C(C)N(C(=O)c1ccco1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][C] | c14cc2c(cc15)C(C)N3CC2.c16ccco1.C36=O.CO4.O5C |
12461 | COc1cc(C(O)COc2ccccc2OC)ccc1O | [C][O][C][=C][C][Branch1][P][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][C][O] | c14cc7ccc1O.c15ccccc16.C7(O)C3.CO4.O35.O6C |
12462 | CC(=O)NC(Cc1ccccc1)Cc1ccccc1 | [C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccccc1.C3(C4)C5.CC2=O.N23 |
12463 | COc1cc(C(O)C(C)Oc2ccccc2OC)ccc1O | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][Ring1][O] | c14cc7ccc1O.c15ccccc16.C7(O)C3C.CO4.O35.O6C |
12464 | O=C(NCc1ccccc1Cl)C1(c2ccccc2)CCOCC1 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | c16ccccc1Cl.C157CCOCC1.c17ccccc1.O=C35.N34.C46 |
12465 | CCOC(=O)C=C(C)Sc1cc(=O)oc2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c16cc(=O)oc2ccccc12.C3(=O)C=5.C=5(C)S6.CC4.O34 |
12466 | COc1ccc(C)cc1Nc1nc(C)cc(C)c1C(N)=O | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O] | c13nc(C)cc(C)c15.c12ccc(C)cc14.C5(N)=O.CO2.N34 |
12467 | COc1ccc(SCCc2ccc(C)nc2)cc1 | [C][O][C][=C][C][=C][Branch1][#C][S][C][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Ring1][S] | c13ccc6cc1.c15ccc(C)nc1.C4C5.CO3.S46 |
12468 | COc1ccc(C(=O)N2CCc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P] | N14CCc2ccccc21.c15ccc6cc1.C46=O.CO5 |
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