ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
37445 | CCCC(=O)Nc1nc2ccc(S(=O)(=O)N(C)C)cc2s1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][S][Ring1][#C] | c15nc2ccc(S4(=O)=O)cc2s1.CCCC3=O.N4(C)C.N35 |
37446 | O=C(NCc1cccs1)Nc1ccc(F)cc1F | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.c16cccs1.O=C23.N24.C46.N35 |
37447 | Cn1c(=O)c2ncn(CC(=O)NC3CCCCCC3)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Ring1][S][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2ncn6c2n(C)c1=O.C15CCCCCC1.C6C4=O.N45 |
37448 | Nc1nc(-c2cccnc2)nn1S(=O)(=O)c1ccccc1 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc3nn1S(=O)(=O)c1ccccc1.c13cccnc1 |
37450 | COc1cc2c(cc1OC)C(c1cccc(Cl)c1)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c13cc2c(cc14)C(c1cccc(Cl)c1)CC(=O)N2.CO3.O4C |
37451 | COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCCC1 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c12cc(C)c(Cl)cc1S3(=O)=O.N13CCCCC1.CO2 |
37452 | COCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1 | [C][O][C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][N][C][C][=C][C][=C][O][Ring1][Branch1] | C3C(=O)n1nc7nc15.c17ccc(Cl)cc1.c16ccco1.CO3.N45.C46 |
37453 | O=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1 | [O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][N][C][=N][N][=C][Ring1][Branch1] | O=C2Nn1cnnc1.c13cccc(Cl)c1Cl.N23 |
37454 | CCSc1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(N)(=O)=O)cc1.c16ccccc15.C25=O.CC3.S36.N24 |
37455 | O=C(Nc1ccon1)Nc1cccc(Cl)c1Cl | [O][=C][Branch1][=Branch2][N][C][C][=C][O][N][=Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.c14ccon1.O=C23.N24.N35 |
37456 | COc1ccc(NC(=O)N2CCc3ccccc3C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | N15CCc2ccccc2C1.c16ccc8cc17.C45=O.CO6.N48.O7C |
37457 | Cc1cc(C)c(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1 | [C][C][=C][C][Branch1][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][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c5c(C)c1.C16CCN4CC1.S4(C)(=O)=O.C36=O.N35 |
37459 | COc1ccc(NC(=O)NCc2ccco2)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][O][C] | c15ccc8cc16.c19ccco1.C34=O.CO5.N38.N47.C79.O6C |
37460 | CN(c1ccccc1C(=O)NCc1ccccn1)S(C)(=O)=O | [C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc16.c17ccccn1.S4(C)(=O)=O.CN45.C26=O.N23.C37 |
37461 | COCC(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15ccccc17.c16cccc(Cl)c1.C4C2=O.C37=O.CO4.N25.N36 |
37462 | CC1CN(C(=O)Nc2ccc3c(c2)OCO3)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCO2.CC1CN4CC(C)O1.C45=O.N56 |
37464 | COC(=O)c1ccccc1NC(=O)NCc1cc(C)n(C)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1] | c17ccccc16.c18cc(C)n(C)n1.C27=O.C34=O.CO2.N36.N45.C58 |
37466 | O=C1CC(c2cccc(F)c2)c2cc3c(cc2N1)OCCO3 | [O][=C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][P][O][C][C][O][Ring1][=Branch2] | O=C1CC(c2cccc(F)c2)c2cc3c(cc2N1)OCCO3 |
37468 | Cn1c(=O)c2ncn(CC(=O)NCCC3=CCCCC3)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=Ring1][P][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2ncn6c2n(C)c1=O.C5CC1=CCCCC1.C6C4=O.N45 |
37469 | O=C(Nc1ccc2c(c1)C(=O)OC2)c1cncc(Br)c1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14ccc2c(c1)C(=O)OC2.c15cncc(Br)c1.O=C35.N34 |
37471 | Cn1nc(C(=O)Nc2cccnc2)c2ccccc2c1=O | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1nc5c2ccccc2c1=O.c14cccnc1.C35=O.N34 |
37472 | Cc1cccc(NC(=O)C(NC(=O)c2ccccc2)C(C)C)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cccc6n1.C3(=O)C5C(C)C.c17ccccc1.C47=O.N36.N45 |
37473 | COc1ccc(NC(=O)Nc2ccccc2SC)cc1OC | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][Ring2][Ring1][C][O][C] | c15ccc7cc16.c18ccccc19.C34=O.CO5.N37.N48.S9C.O6C |
37475 | CC(=O)c1cccc(NC(=O)NC2CCCc3ccccc32)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | N5C1CCCc2ccccc21.c17cccc6c1.CC7=O.C45=O.N46 |
37476 | Cc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][O][Ring1][Branch2] | Cc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3 |
37477 | O=C(Nc1ccc2c(c1)OCO2)N1CCN(C(=O)C2CCCO2)CC1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | c16ccc2c(c1)OCO2.N14CCN5CC1.C17CCCO1.O=C34.C57=O.N36 |
37478 | CSc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c17nnn5n1.N14CCOCC1.C5C4=O.CS6 |
37479 | Cc1ccc(F)c(NC(=O)CSc2nnc(C)s2)c1 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(F)c5c1.c16nnc(C)s1.C3(=O)C4.N35.S46 |
37480 | Cn1c(=O)c2ncn(CC(=O)Nc3cccc(Cl)c3)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][S][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2ncn6c2n(C)c1=O.c15cccc(Cl)c1.C6C4=O.N45 |
37481 | CC(NC(=O)Nc1ccccc1C(F)(F)F)c1ccncc1 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccccc17.c16ccncc1.C7(F)(F)F.CC46.C23=O.N24.N35 |
37484 | COc1cccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][O][Ring1][Branch2][=C][Ring2][Ring1][Branch1][O][C] | c15cccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)c16.CO5.O6C |
37485 | CCn1cc(NC(=O)Nc2ccc3c(c2)OCO3)c(C(N)=O)n1 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][Branch1] | c17ccc2c(c1)OCO2.n19cc6c8n1.C45=O.C8(N)=O.CC9.N46.N57 |
37486 | COc1ccc(OC)c(NC(=O)NCc2cnn(C)c2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15ccc6c8c1.c19cnn(C)c1.C34=O.CO5.O6C.N38.N47.C79 |
37487 | CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | S5(=O)(=O)c1ccc6cc1.N13CCOCC1.C6CC3=O.CC4C.N45 |
37488 | COc1ccccc1OCC(=O)Nc1ccc(F)c(F)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c14ccccc15.C3C2=O.CO4.O35.N26 |
37489 | O=C(NCc1ccccc1F)Nc1ccc2c(c1)OCO2 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17ccccc1F.O=C34.N35.C57.N46 |
37490 | O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccnc1 | [O][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C3CCC7=O.c17ccc4cc1.c15ccccc1.c16cccnc1.O45.N36 |
37491 | CCOc1ccc(NC(=O)NC(C)c2cnn(CC)c2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c1%10cnn9c1C.C34=O.C7%10C.CC5.O56.N38.N47.C9C |
37492 | O=C(CCC(=O)c1ccc(F)cc1)Nc1cccnc1 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C2CCC4=O.c14ccc(F)cc1.c13cccnc1.N23 |
37493 | COc1ccc(NC(=O)Nc2ccccc2C(N)=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc7c6c1.c18ccccc19.C34=O.C9(N)=O.CO5.N37.N48.O6C |
37494 | Cc1cc(S(=O)(=O)N2CCOCC2)c(C)cc1Cl | [C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][S][Cl] | Cc1cc(S3(=O)=O)c(C)cc1Cl.N13CCOCC1 |
37495 | COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C] | C17COc2ccccc2O1.c18cccc6c1C.C48=O.C57=O.CO4.N56 |
37496 | NC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | c16ccc(F)cc1F.c17ccc5cc1.NC7=O.C34=O.N35.N46 |
37497 | CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCOCC1 | [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][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccc(Cl)cc1.N12CCOCC1.CC3C2=O.N34 |
37500 | O=C(Nc1ccncc1)Nc1ccc(F)c(Cl)c1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c14ccncc1.O=C23.N24.N35 |
37501 | CCOc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | c16ccc%10cc1.N1%10CC8CC1=O.c19ccco1.C48=O.CC5.O56.N47.C79 |
37502 | COC(=O)c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c19ccc7cc1.c18ccc6cc1.C39=O.C45=O.CO3.N47.N58.O6C |
37504 | CN(c1ccccc1C(=O)NCC1CCCO1)S(C)(=O)=O | [C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc16.C17CCCO1.S4(C)(=O)=O.CN45.C26=O.N23.C37 |
37508 | CCSc1ccccc1C(=O)Nc1cc(C)on1 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c16ccccc15.c14cc(C)on1.C25=O.CC3.S36.N24 |
37509 | CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | CC(C)(C)C(=O)CC1(O)C(=O)N(C3)c2ccccc21.c13ccccc1 |
37510 | COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][O][N][C][=C][Ring2][Ring1][Ring2][O][C] | C6(=O)n1nc7nc1N.c14ccc6cc15.c17cccnc1.CO4.O5C |
37511 | CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc2ccccc2c1 | [C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S5(=O)(=O)c1ccc2ccccc2c1.N13CCCC1.C4C3=O.CN45 |
37512 | CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nn(C)c(=O)c2ccccc12.c16ccccc1.CC46.C35=O.N34 |
37513 | Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][O][N][C][=C][Ring2][Ring1][Ring2] | C4(=O)n1nc5nc1N.Cc1ccc4cc1.c15cccnc1 |
37514 | COc1ccc(NC(=O)NC(C)c2cn(C)nc2C)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc8c6c1.c19cn(C)nc1C.C34=O.C79C.CO5.N38.N47.O6C |
37515 | CC(C)C(=O)Nc1cccc(C(=O)NCc2ccccc2Cl)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P] | c16cccc7c1.c18ccccc1Cl.CC(C)C3=O.C47=O.N36.N45.C58 |
37516 | CCn1cc(C(C)NC(=O)Nc2ccc3c(c2)OCO3)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | c17ccc2c(c1)OCO2.n18cc9c(C)n1.C69C.C45=O.CC8.N46.N57 |
37517 | CCOc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2 | [C][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][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.c16ccccc17.C34=O.CC5.O56.N37.N48 |
37518 | Cc1ccc(CNC(=O)C2CC(=O)OC23CCCC3)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | C16CC(=O)OC12CCCC2.Cc1ccc7c(C)c1.C46=O.C57.N45 |
37519 | COc1ccc(-c2nc(N)n(C(=O)c3cccnc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=C][Branch1][C][N][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16nc(N)n(C5=O)n1.c14ccc6cc1.c15cccnc1.CO4 |
37520 | Nc1nc(-c2cccnc2)nn1C(=O)c1cccs1 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Nc1nc4nn1C3=O.c14cccnc1.c13cccs1 |
37521 | COc1c(Cl)ccc(Cl)c1C(=O)N1CCOCC1 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c13c(Cl)ccc(Cl)c14.N12CCOCC1.C24=O.CO3 |
37522 | COc1ccc(NC(=O)N2c3ccccc3CC2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][O][C] | N15c2ccccc2CC1C.c16ccc8cc17.C45=O.CO6.N48.O7C |
37523 | Cc1cc(O)ccc1NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21 | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][Ring1][=N] | n15cnc2c(=O)n(C)c(=O)n(C)c21.Cc1cc(O)ccc14.C3(=O)C5.N34 |
37525 | CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1 | [C][C][=Branch1][C][=O][N][C][=N][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][S][Ring2][Ring1][C] | c16nc2ccc(S5(=O)=O)cc2s1.N15CCCCC1.CC4=O.N46 |
37526 | COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][=C][Ring2][Ring1][Ring1] | c16c(C)nn5c1N.c14ccc6cc1.c15ccccc1.CO4 |
37527 | CCSc1ccccc1C(=O)N1CC(C)OC(C)C1 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N12CC(C)OC(C)C1.c15ccccc14.C24=O.CC3.S35 |
37529 | CC(=O)Oc1ccc(C(=O)NCc2ccccc2Cl)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][Ring1][=Branch1][Cl][C][=C][Ring1][P] | c15ccc7cc1.c18ccccc1Cl.CC3=O.C47=O.O35.N46.C68 |
37531 | COc1ccc(NC(=O)N2CCCC2)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S] | c15ccc7c6c1.N14CCCC1.C34=O.CO5.N37.O6C |
37532 | Cc1ccnc(NC(=O)Nc2ccc(F)c(Cl)c2)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c16ccc(F)c(Cl)c1.Cc1ccnc5c1.C34=O.N35.N46 |
37533 | CCOc1ccccc1NC(=O)N1CCC2(CC1)OCCO2 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N14CCC2(CC1)OCCO2.c16ccccc17.C34=O.CC5.O56.N37 |
37534 | CCN(C(=O)CSc1nnc(C)s1)c1ccccc1 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnc(C)s1.c15ccccc1.C2(=O)C4.N235.CC3.S46 |
37535 | COc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccccn1 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c12cc(C)c(Cl)cc1S4(=O)=O.c15ccccn1.CO2.N34.C35 |
37536 | O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17cccs1.O=C34.N35.C57.N46 |
37537 | CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][O][Ring1][Branch2] | c15ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3.CC4C.O45 |
37538 | COc1ccc(C(C)NC(=O)Nc2ccc(C(C)=O)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc%10cc16.c18ccc9cc1.C7%10C.C34=O.C9(C)=O.CO5.N37.N48.O6C |
37541 | CC(=O)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18ccc(F)cc1.CC7=O.C34=O.N36.N45.C58 |
37542 | CCc1nnc(NC(=O)CC(C)c2ccccc2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P] | c15nnc4s1.C3(=O)CC6C.c16ccccc1.CC5.N34 |
37544 | COc1c(C)cc(S(=O)(=O)NCc2ccccn2)c(C)c1C | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C] | c13c(C)cc(S5(=O)=O)c(C)c1C.c16ccccn1.CO3.N45.C46 |
37545 | Cc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(Cl)c2)n1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)[nH]c6n1.c15cccc(Cl)c1.C4(C)C3=O.S46.N35 |
37546 | CCOC(=O)c1c(-c2ccc(OC)cc2)nc2nonc2c1N | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][P][N] | c16c7nc2nonc2c1N.c17ccc5cc1.C36=O.CC4.O34.O5C |
37549 | CNc1nc(SC(C)C(=O)OC)nc(N2CCOCC2)n1 | [C][N][C][=N][C][Branch1][N][S][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c15nc6nc7n1.N16CCOCC1.C4(C)C3=O.CN5.S47.O3C |
37552 | Cn1nc(C(=O)NCc2cccnc2)c2ccccc2c1=O | [C][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | Cn1nc5c2ccccc2c1=O.c16cccnc1.C35=O.N34.C46 |
37554 | COc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c17nnn6n1.N14CCOCC1.C6C4=O.CO5 |
37555 | CC(C)C(NC(=O)c1ccccc1N(C)S(C)(=O)=O)C(C)C | [C][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][C] | CC(C)C3C(C)C.c16ccccc15.S4(C)(=O)=O.C26=O.N45C.N23 |
37556 | O=C(Nc1ccccc1C(F)(F)F)N1CCC2(CC1)OCCO2 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N14CCC2(CC1)OCCO2.c15ccccc16.C6(F)(F)F.O=C34.N35 |
37557 | COc1ccccc1OCC(=O)Nc1c(F)cccc1F | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c16c(F)cccc1F.c14ccccc15.C3C2=O.CO4.O35.N26 |
37558 | Nc1nc(-c2cccnc2)nn1C(=O)COc1ccccc1 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc5nn1C(=O)C3.c15cccnc1.c14ccccc1.O34 |
37563 | COc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P][O][C] | c15ccc7cc16.N14CC(C)OC(C)C1.C34=O.CO5.N37.O6C |
37564 | COc1cccc(-n2nnnc2S(=O)(=O)Cc2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | n15nnnc1S(=O)(=O)C4.c13cccc5c1.c14ccccc1.CO3 |
37567 | CC(=O)c1cccc(NC(=O)NCc2cc(C)n(C)n2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][=C][Ring2][Ring1][C] | c17cccc6c1.c18cc(C)n(C)n1.CC7=O.C34=O.N36.N45.C58 |
37568 | CC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccccn1 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC(C)C4C3=O.c16ccccc1.c15ccccn1.C26=O.N24.N35 |
37569 | O=C1CC(C(=O)Nc2c(Cl)cccc2Cl)C2(CCCC2)O1 | [O][=C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring2][Ring1][Ring2] | O=C1CC5C2(CCCC2)O1.c14c(Cl)cccc1Cl.C35=O.N34 |
37570 | COc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | N15CCC2(CC1)OCCO2.c16ccc8cc17.C45=O.CO6.N48.O7C |
37571 | COc1ccccc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccccc15.c16ccc7cc1.C3C2=O.C7(F)(F)F.CO4.O35.N26 |
37573 | CCc1nnc(NC(=O)Cc2ccccc2OC)s1 | [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.C3(=O)C7.CC6.N35.O4C |
37574 | Cc1nnc(SCC(=O)NC2CCCCC2C)s1 | [C][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][S][Ring1][P] | C15CCCCC1C.Cc1nnc6s1.C4C3=O.S46.N35 |
37575 | Cc1ccc(SCCC(=O)NCc2ccc3c(c2)OCO3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)OCO2.Cc1ccc8cc1.C6CC4=O.S68.N45.C57 |
37576 | Cn1nc(C(=O)N2CCCC2)c2ccccc2c1=O | [C][N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | Cn1nc4c2ccccc2c1=O.N13CCCC1.C34=O |
37577 | COc1cc(S(=O)(=O)Nc2ccccc2O)c(OC)cc1Cl | [C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][Cl] | c13cc(S5(=O)=O)c4cc1Cl.c16ccccc1O.CO3.N56.O4C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.