ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
39429 | O=C(Nc1cccc(Cl)c1Cl)C1CCCO1 | [O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][C][C][O][Ring1][Branch1] | c13cccc(Cl)c1Cl.C14CCCO1.O=C24.N23 |
39430 | NS(=O)(=O)c1ccc(CNC(=O)C2CCCO2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C] | NS(=O)(=O)c1ccc6cc1.C15CCCO1.C35=O.C46.N34 |
39431 | CCC(CC)c1nnc(NC(=O)C2CCCO2)s1 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][Ring1][=N] | c16nnc4s1.CCC6CC.C15CCCO1.C35=O.N34 |
39432 | CCC(CC)c1nnc(NC(=O)Cc2ccccc2OC)s1 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][Ring1][P] | c17ccccc14.c16nnc5s1.CCC6CC.C3(=O)C7.N35.O4C |
39433 | CCC(C)C(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][Ring1][S] | c18ccc4c5c1.CCC(C)C3=O.c16nnc7s1.N36.C78.O4C.O5C |
39434 | COCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1 | [C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=C] | c16ccc(Cl)cc1.c17nnc8s1.C4C3=O.CO4.N37.C58.O56 |
39436 | CCC(CC)c1nnc(NC(=O)C(C)(C)C)s1 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][N] | c14nnc3s1.C2(=O)C(C)(C)C.CCC4CC.N23 |
39437 | O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.c15ccc(F)cc1.O=C3C5.N34 |
39438 | CCOC(=O)N1CCN(C(=O)c2ccc(SC)cc2OC)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][C] | c18ccc9cc17.N14CCN5CC1.C34=O.C58=O.CC6.O36.S9C.O7C |
39439 | CCOC(=O)N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][C][Ring2][Ring1][Ring2] | N15CCN6CC1.c18c9noc1C.c19ccccc1.C45=O.C68=O.CC7.O47 |
39440 | CCOC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN5CC1.c17cccc(F)c1.C34=O.C57=O.CC6.O36 |
39444 | NC(=O)CSc1nc2cc(Cl)ccc2s1 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2cc(Cl)ccc2s1.NC(=O)C3.S34 |
39445 | COc1ccc(CNc2nc3ccccc3n2C)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C] | c16nc2ccccc2n1C.c14ccc7cc1.CO4.C57.N56 |
39446 | CNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1 | [C][N][C][=N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][O][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15nc6nc7n1.N16CCOCC1.C4C3=O.CN5.S47.O3C |
39447 | N#Cc1cn(-c2ccccc2)nc1-c1cccs1 | [N][#C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | N#Cc1cn3nc14.c13ccccc1.c14cccs1 |
39448 | CN(C)C(=O)c1ccc(NC(=O)c2cccnc2)cc1 | [C][N][Branch1][C][C][C][=Branch1][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] | c16ccc5cc1.c17cccnc1.CN3C.C36=O.C47=O.N45 |
39451 | CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1 | [C][S][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][S][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][Ring2][Ring1][Ring2] | c17nc3nc6n1.c14ccc(=O)n(C)n1.C5(C)(C)C.CS7.N56.O34 |
39452 | COc1ccc(CC(=O)Nc2ccc(F)c(F)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c15ccc(F)c(F)c1.c14ccc6cc1.C6C3=O.CO4.N35 |
39453 | COc1cccc(CNn2cnnc2)c1OCc1ccc(F)cc1 | [C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][=N][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cccc6c15.C6Nn1cnnc1.c17ccc(F)cc1.CO4.O35.C37 |
39454 | CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)on2)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring1][#C] | S6(=O)(=O)c1cccc8c1.c17cc(C)on1.N456.C38=O.CC4.C5C.N37 |
39455 | Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)no1 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=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][=N][O][Ring2][Ring1][=Branch1] | c17cccc(S5(=O)=O)c1.Cc1cc6no1.N15CCCC1.C47=O.N46 |
39456 | CCN(CC)S(=O)(=O)c1csc(C(=O)NC2CCCCC2)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C] | S6(=O)(=O)c1csc8c1.C17CCCCC1.N456.C38=O.CC4.C5C.N37 |
39457 | CCN(CC)S(=O)(=O)c1csc(C(N)=O)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2] | S4(=O)(=O)c1csc5c1.N234.C5(N)=O.CC2.C3C |
39458 | Cc1cc(NC(=O)c2cc(S(N)(=O)=O)ccc2C)no1 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C][=N][O][Ring2][Ring1][Ring1] | c15cc(S(N)(=O)=O)ccc1C.Cc1cc4no1.C35=O.N34 |
39459 | Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1C(N)=O | [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][Ring1][S][C][Branch1][C][N][=O] | Cc1ccc(S3(=O)=O)cc15.c14cccnc1.C5(N)=O.N34 |
39460 | Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(N)=O | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][C][Branch1][C][N][=O] | Cc1ccc(S4(=O)=O)cc15.c16ccco1.C5(N)=O.N34.C36 |
39461 | CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccnc2)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C] | S7(=O)(=O)c1cccc8c1.c14cccnc1.N567.C38=O.CC5.C6C.O34 |
39462 | NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c14ccc(Cl)c(S3(=O)=O)c1.N13CCCCCC1.NC4=O |
39463 | CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2ccccn2)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C] | S6(=O)(=O)c1csc8c1.c17ccccn1.N456.C38=O.CC4.C5C.N37 |
39464 | COC(=O)c1ccccc1NC(=O)COC(=O)c1ccco1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c18ccccc16.c17ccco1.C4(=O)C5.C28=O.C37=O.CO2.N46.O35 |
39466 | COC(=O)c1cccc(NC(=O)COC(=O)c2ccco2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c19cccc7c1.c18ccco1.C5(=O)C6.C39=O.C48=O.CO3.N57.O46 |
39467 | COC(=O)c1cccc(NC(=O)CSc2nc(C)cc(C)n2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c18nc(C)cc(C)n1.c17cccc6c1.C4(=O)C5.C37=O.CO3.N46.S58 |
39468 | Cc1cccc(NC(=O)COc2cccc(C)c2C)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | c15cccc(C)c1C.Cc1cccc6n1.C3(=O)C4.N36.O45 |
39469 | Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2ncnc2n1 | [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][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch1] | Cc1cc5n2ncnc2n1.N15CCN4CC1.c16ccco1.C46=O |
39470 | Cc1cc(N2CCN(c3ccccc3)CC2)n2ncnc2n1 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Branch1] | Cc1cc4n2ncnc2n1.N14CCN5CC1.c15ccccc1 |
39471 | CC(=O)Nc1nc(C2COc3ccccc3O2)cs1 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][S][Ring1][#C] | C16COc2ccccc2O1.c15nc6cs1.CC4=O.N45 |
39472 | Cc1ccccc1NC(=O)CC1COc2ccccc2O1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.Cc1ccccc14.C3(=O)C5.N34 |
39474 | COc1ccc(C(=O)c2oc3ccc(OC)cc3c2NC(C)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#Branch1] | c18oc2ccc6cc2c17.c15ccc9cc1.C89=O.C4(C)=O.CO5.O6C.N47 |
39475 | O=S(=O)(CCc1ccncc1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S(=O)(CC2)c1ccc(Cl)cc1.c12ccncc1 |
39476 | O=C(Nc1ccccn1)C1CC(=O)N(c2ccc(Cl)cc2)C1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16ccc(Cl)cc1.c14ccccn1.O=C35.N34 |
39477 | Cc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc7cc1C.N17CC6CC1=O.c15ccccn1.C46=O.N45 |
39478 | CCc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.N18CC6CC1=O.c15ccccn1.C46=O.CC7.N45 |
39479 | Cc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7cc1C.N17CC6CC1=O.c15ncccc1C.C46=O.N45 |
39480 | Cc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.N17CC6CC1=O.c15ncccc1C.C46=O.N45 |
39481 | CCc1ccc(N2CC(C(=O)Nc3ncccc3C)CC2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c17ccc8cc1.N18CC6CC1=O.c15ncccc1C.C46=O.CC7.N45 |
39482 | Cc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.N17CC6CC1=O.c15cc(C)ccn1.C46=O.N45 |
39483 | Cc1ccnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch1] | Cc1ccnc5c1.C16CC(=O)N7C1.c17ccccc1.C46=O.N45 |
39484 | COc1ccc(N2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.N18CC7CC1=O.c16cccc(C)n1.C47=O.CO5.N46 |
39485 | Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | Cc1cccc5n1.C16CC(=O)N7C1.c17ccc(F)cc1.C46=O.N45 |
39486 | Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][Branch1] | Cc1cccc5n1.C16CC(=O)N7C1.c17ccccc1.C46=O.N45 |
39487 | CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.N19CC8CC1=O.c17nccs1.C48=O.CC5.O56.N47 |
39488 | Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc7cc1C.N17CC6CC1=O.c15nccs1.C46=O.N45 |
39489 | O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccccc2)C1 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14nc2ccccc2s1.C15CC(=O)N6C1.c16ccccc1.O=C35.N34 |
39490 | CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | [C][N][C][=Branch1][C][=O][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][Ring1][S] | S4(=O)(=O)c1ccc(Cl)cc1.C15CCN4CC1.C35=O.CN3 |
39493 | CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 | [C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P] | S6(=O)(=O)c1ccc4cc1.C17CCN6CC1.C37=O.CC5.N35.O4C |
39494 | COc1ccc(S(=O)(=O)NCC(=O)NCC2CCCO2)cc1 | [C][O][C][=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][=C][Ring2][Ring1][Ring2] | c14ccc(S7(=O)=O)cc1.C18CCCO1.C5C3=O.CO4.N57.N36.C68 |
39496 | COc1ccc(C(=O)CN2C(=O)COc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | C5(=O)CN1C(=O)COc2ccccc21.c14ccc5cc1.CO4 |
39497 | Cc1ccc(CNC(=O)COC(=O)c2ccco2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc8cc1.c17ccco1.C4(=O)C5.C37=O.C68.N46.O35 |
39498 | Cc1ccc(CNC(=O)COC(=O)c2cccs2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc8cc1.c17cccs1.C4(=O)C5.C37=O.C68.N46.O35 |
39499 | Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccccc1 | [N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc4nn1S(=O)(=O)c1ccccc1.N13CCOCC1.C34=O |
39500 | Nc1nc2ccccc2n1C(=O)Cc1ccccc1 | [N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc2ccccc2n1C(=O)C3.c13ccccc1 |
39501 | COc1ccc(C(=O)n2c(N)nc3ccccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C] | C6(=O)n1c(N)nc2ccccc21.c14ccc6cc15.CO4.O5C |
39502 | Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1 |
39503 | Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1 | [N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1 |
39504 | O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccccc1F | [O][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=c1c2cnn6c2ncn14.c16ccc(F)cc1.c15ccccc1F.C45 |
39505 | O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccc(F)cc1 | [O][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=c1c2cnn6c2ncn14.c16ccc(F)cc1.c15ccc(F)cc1.C45 |
39506 | O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccccn1 | [O][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=c1c2cnn6c2ncn14.c16ccc(F)cc1.c15ccccn1.C45 |
39507 | NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O | [N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=O] | n13cnc2c(cnn24)c1=O.c14ccc(F)cc1.NC(=O)C3 |
39508 | O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCCC1 | [O][=C][Branch2][Ring1][=N][C][N][C][=N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=O][N][C][C][C][C][Ring1][Branch1] | n14cnc2c(cnn25)c1=O.c15ccc(F)cc1.N13CCCC1.O=C3C4 |
39509 | O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14cnc2c(cnn25)c1=O.c15ccccc1.c13ccccc1.O=C3C4 |
39511 | Cc1ccc(-n2ncc3c(=O)n(Cc4ccccn4)cnc32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C] | n17ncc2c(=O)n5cnc21.Cc1ccc7cc1C.c16ccccn1.C56 |
39512 | Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=N][C][=Ring1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C] | n15ncc2c(=O)n4cnc21.Cc1ccc5cc1C.C4C(N)=O |
39513 | CCc1cccc2c(C#N)cn(CC(=O)N3CCC(C)CC3)c12 | [C][C][C][=C][C][=C][C][C][Branch1][Ring1][C][#N][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=Ring1][P] | c16cccc2c(C#N)cn5c12.N14CCC(C)CC1.C5C4=O.CC6 |
39516 | CC(=O)N1c2ccccc2NC(=O)C1CC(=O)Nc1cccc(C)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | N13c2ccccc2NC(=O)C16.c15cccc(C)c1.C6C4=O.CC3=O.N45 |
39517 | Cc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4cc1.c16nnc7n1N.C5C(N)=O.O34.C36.S57 |
39520 | Cn1nnc2cc(C(=O)Nc3ccccc3F)ccc21 | [C][N][N][=N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1nnc2cc6ccc21.c15ccccc1F.C46=O.N45 |
39522 | O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc6c1.c18ccccc1.c17ccco1.O=C8C4.C37=O.O45.N36 |
39523 | NC(=O)CSc1nnc(COc2ccccc2)n1N | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][N] | c17nnc6n1N.c14ccccc1.NC(=O)C5.S57.C36.O34 |
39525 | Cn1nnc2cc(C(=O)Nc3ccc4ccccc4c3)ccc21 | [C][N][N][=N][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][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1nnc2cc7ccc21.c16ccc2ccccc2c1.C57=O.N56 |
39526 | COC(=O)c1cn(C(C)C(=O)NCc2ccco2)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c16cn7c2ccccc12.C7(C)C4=O.c18ccco1.C36=O.CO3.N45.C58 |
39527 | O=C(COC(=O)c1ccccc1Cl)Nc1nccs1 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccccc1Cl.c15nccs1.O=C3C4.C26=O.O24.N35 |
39528 | COc1ccc(N(C)C(=O)c2ccc3c(c2)nnn3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c17ccc2c(c1)nnn2C.c15ccc6cc1.N46C.C47=O.CO5 |
39529 | COc1ccccc1NC(=O)c1ccc2c(c1)nnn2C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | c16ccc2c(c1)nnn2C.c14ccccc15.C36=O.CO4.N35 |
39530 | C=CCN(C(=O)c1ccc2c(c1)nnn2C)c1ccccc1 | [C][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2c(c1)nnn2C.c15ccccc1.C=CC4.N345.C36=O |
39532 | COC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.c19cccnc1.C5(=O)C6.C38=O.C49=O.CO3.N57.O46 |
39533 | CCOc1ccc(NC(=O)COC(=O)c2ccccn2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.c19ccccn1.C4(=O)C6.C39=O.CC5.O57.N48.O36 |
39534 | Cc1cccc(NC(=O)COC(=O)c2ccccn2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] | Cc1cccc6c1C.c17ccccn1.C4(=O)C5.C37=O.N46.O35 |
39535 | O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCc2ccccc21.c16ccccc1.C5C4=O.O=C36.O35 |
39536 | Cc1ccc(NC(=O)COC(=O)c2ccccn2)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1ccc6cc1Cl.c17ccccn1.C4(=O)C5.C37=O.N46.O35 |
39537 | Cc1cccc(C)c1NC(=O)COC(=O)c1cccnc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cccc(C)c15.c16cccnc1.C3(=O)C4.C26=O.N35.O24 |
39538 | COC(=O)c1ccc(COC(=O)c2ccccn2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc8cc1.c16ccccn1.C37=O.C46=O.CO3.C58.O45 |
39539 | COC(=O)c1ccc(NC(=O)COC(=O)c2ccccn2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.c18ccccn1.C5(=O)C6.C39=O.C48=O.CO3.N57.O46 |
39540 | COc1ccc(NC(=O)COC(=O)c2ccccn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c18ccccn1.C4(=O)C5.C38=O.CO6.N47.O35 |
39541 | O=C(COC(=O)c1cccnc1)Nc1cccc(Cl)c1Cl | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.c16cccnc1.O=C3C4.C26=O.O24.N35 |
39542 | Cc1cccc(NC(=O)COC(=O)c2cccnc2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] | Cc1cccc6c1C.c17cccnc1.C4(=O)C5.C37=O.N46.O35 |
39544 | Cc1ccc(C)c(NC(=O)COC(=O)c2ccccn2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c6c1.c17ccccn1.C4(=O)C5.C37=O.N46.O35 |
39545 | O=C(COC(=O)c1ccccn1)Nc1ccc(Cl)cc1 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c16ccccn1.O=C3C4.C26=O.O24.N35 |
39546 | CCc1ccccc1NC(=O)COC(=O)c1ccccn1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccccc15.c16ccccn1.C3(=O)C4.C26=O.CC7.N35.O24 |
39547 | O=C(COC(=O)c1ccccn1)Nc1cccc(Cl)c1 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16ccccn1.O=C3C4.C26=O.O24.N35 |
39548 | O=C(COC(=O)c1cccnc1)Nc1cccc(Cl)c1 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16cccnc1.O=C3C4.C26=O.O24.N35 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.