ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945782 | O=C(NCc1cccnc1Oc1ccccc1)c1cccnc1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17cccnc13.c14ccccc1.c16cccnc1.O=C26.N25.C57.O34 |
CHEMBL4945783 | FC(F)(F)c1cnc(Cc2ccc(OCc3ccc(Cl)cc3)cc2)c(Cl)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1] | c17cnc6c(Cl)c1.c18ccc5cc1.c19ccc(Cl)cc1.FC7(F)F.C68.O45.C49 |
CHEMBL4945784 | COc1ccc(-c2csc(CCn3nc(C)c4c(C(F)(F)F)cc(-c5cccs5)nc43)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][C][C][=C][S][C][Branch2][Ring2][#Branch1][C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][#C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][... | n17nc(C)c2c9cc%10nc21.c16ccc%11cc1.c1%11csc8n1.c1%10cccs1.C9(F)(F)F.C8C7.CO6 |
CHEMBL4945786 | CO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1cc(Cn3cncn3)c(C)cc1C)CC2 | [C][O][C@@][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Branch1][C][C][C][=C][Ring1][=N][C][C][C][Ring2][Ring1][=Branch2] | C124CCC(O)CC1N5CC2.c17cc8c(C)cc1C.n16cncn1.CO4.C57.C68 |
CHEMBL1364619 | CNC(=O)c1ccc2snnc2c1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2snnc2c1.C34=O.CN3 |
CHEMBL1364620 | O=C(Nc1ncccc1Cl)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ncccc1Cl.O=C35.N34 |
CHEMBL1366584 | CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)C(=O)C1=O | [C][C][N][C][C][N][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][O][=O] | C5C(=O)N1N=C(c2cccs2)CC16.N14CCN5C(=O)C1=O.c16ccc(F)cc1.CC4 |
CHEMBL4945789 | COc1cc(Cl)c(CN(C)Cc2noc(C3CC3)n2)c(OC)c1 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14cc5c9c(Cl)c1.c18noc%10n1.N67C.C1%10CC1.CO4.C69.C78.O5C |
CHEMBL4945790 | O=C(CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccccc3)CC2)C1=O)NCCc1ccccc1 | [O][=C][Branch2][Ring2][S][C][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][=Branch2][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N18CN7C2(CCN6CC2)C1=O.S6(=O)(=O)c1ccccc1.c17ccccc1.c19ccccc1.O=C4C8.C5C9.N45 |
CHEMBL4945791 | O=C(CCOc1ccccc1Cl)NCCN1CCOCC1 | [O][=C][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc1Cl.N16CCOCC1.O=C2CC3.C5C6.O34.N25 |
CHEMBL4945792 | CN(CC(=O)Nc1cc(F)cc(F)c1)c1cc(C(F)(F)F)nc(-c2ccncc2)n1 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][S] | c16cc(F)cc(F)c1.c15cc7nc8n1.c18ccncc1.C4C3=O.C7(F)(F)F.CN45.N36 |
CHEMBL4945793 | O=C(c1c(F)cccc1F)N1CCN(c2cc(N3CCCC3)ncn2)CC1 | [O][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P] | c17c(F)cccc1F.N14CCN5CC1.c15cc6ncn1.N16CCCC1.O=C47 |
CHEMBL1366710 | COc1ccc2c(c1)C1(C)CC(C)(C)N2C(=O)N1c1ccccc1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc2c(c1)C1(C)CC(C)(C)N2C(=O)N14.c14ccccc1.CO3 |
CHEMBL1366712 | O=C(Nc1cccc(O)c1)c1noc2c1CCc1ccccc1-2 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][O][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15noc2c1CCc1ccccc1-2.c14cccc(O)c1.O=C35.N34 |
CHEMBL4945796 | CCNC(=O)[C@H](C)NC(=O)c1cccc(F)c1 | [C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.C2(=O)C5C.C36=O.CC4.N24.N35 |
CHEMBL4945797 | O=C(Nc1nnc(CCC2CCCCC2)s1)C1CCCCC1 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | c14nnc6s1.C17CCCCC1.C15CCCCC1.O=C35.C6C7.N34 |
CHEMBL4945798 | CCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OCC)=C(C(=O)OCC)S2)C(=S)C1(C)C | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch2][=C][S][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][S][Ring1][#C][C][=Branch1][C][=S][C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | N15c2ccccc2C(=C2SC(C3=O)=C(C4=O)S2)C(=S)C1(C)C.CCCC5=O.O36.C6C.O47.C7C |
CHEMBL4945799 | Cc1nn(C)c2nc(OCC(=O)NC(C)(C)C)cc(C(F)(F)F)c12 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1nn(C)c2nc5cc7c12.C4C3=O.C6(C)(C)C.C7(F)(F)F.O45.N36 |
CHEMBL1366713 | Cc1ccc(CNC(=O)c2ccc3nc(SCc4ccc(F)cc4)[nH]c3c2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][Ring1][=C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N] | c18ccc2nc%11[nH]c2c1.Cc1ccc9cc1.c1%10ccc(F)cc1.C58=O.C69.N56.S7%11.C7%10 |
CHEMBL1366714 | Cc1ccsc1CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.Cc1ccsc16.c17ccco1.N234.C25=O.C36.C47 |
CHEMBL1366715 | Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 | [C][C][=C][S][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S] | S3(=O)(=O)c1ccc(Cl)cc1.Cc1csc4n1.N34 |
CHEMBL4945810 | CCN1CCN(c2nncc3ccccc23)CC1 | [C][C][N][C][C][N][Branch1][#C][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S] | c15nncc2ccccc12.N14CCN5CC1.CC4 |
CHEMBL4945811 | Cc1cc(C(=O)N2CCC(Oc3ncccc3F)CC2)c2nccc(C)c2c1 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][=C][N][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][O] | Cc1cc7c2nccc(C)c2c1.N14CCC6CC1.c15ncccc1F.C47=O.O56 |
CHEMBL4945812 | Cc1ccc(N(C(=O)c2ccc3c(c2)OCO3)C(=O)N2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | c18ccc2c(c1)OCO2.Cc1ccc7cc1.N16CCCCC1.N457.C48=O.C56=O |
CHEMBL4945813 | O=C(CN(Cc1ccsc1)C[C@H]1CCCO1)Nc1ccc(Cl)cn1 | [O][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c16ccc(Cl)cn1.c18ccsc1.C17CCCO1.O=C2C3.N345.C48.C57.N26 |
CHEMBL4945814 | Cc1cc(CN2C[C@H](c3cnn(C)c3)C3(CCOCC3)C2)no1 | [C][C][=C][C][Branch2][Ring1][=C][C][N][C][C@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1] | N14CC6C2(CCOCC2)C1.Cc1cc5no1.c16cnn(C)c1.C45 |
CHEMBL4945815 | COc1ccccc1[C@H]1CN(c2noc(C)n2)[C@@H]2C3CCN(CC3)[C@H]12 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][P][Ring1][Branch2] | C16CN5C2C3CCN(CC3)C12.c14ccccc16.c15noc(C)n1.CO4 |
CHEMBL4945816 | CN1CC[C@@]2(CCC1=O)CN(Cc1ccco1)CCN2C | [C][N][C][C][C@@][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=O][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][N][Ring1][S][C] | CN1CCC2(CCC1=O)CN3CCN2C.c14ccco1.C34 |
CHEMBL1368457 | COc1cn(CC(=O)Nc2ccccc2)c(CN2CCCCC2)cc1=O | [C][O][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch1][=O] | c14cn7c8cc1=O.c16ccccc1.N15CCCCC1.C7C3=O.CO4.N36.C58 |
CHEMBL1368583 | Cn1cnc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 | [C][N][C][=N][C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O] | Cn1cnc(S5(=O)=O)c1.N15CCN4CC1.c16ccccc1.c17ccccc1.C467 |
CHEMBL1368584 | COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(F)ccc2F)CC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P][C][=C][Ring2][Ring1][=C] | N15CCOC12CCN6CC2.S6(=O)(=O)c1cc(F)ccc1F.c14ccc(S5(=O)=O)cc1.CO4 |
CHEMBL1368585 | CCc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2nncc-2c1O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][C][=N][N][=C][C][Ring1][Branch1][=C][Ring2][Ring1][C][O] | n16c7nc2nncc-2c1O.c15ccccc16.N13CCCC1.C4C3=O.CC5.S47 |
CHEMBL4945819 | Cn1cc(CCn2nccc2-c2ccc(F)c(Cl)c2)cn1 | [C][N][C][=C][Branch2][Ring1][Branch2][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c15ccc(F)c(Cl)c1.Cn1cc4cn1.n13nccc15.C4C3 |
CHEMBL4945820 | O=C1[C@@H]2CC[C@@H](CN(c3ncnc4[nH]ccc34)C2)N1Cc1ccccc1 | [O][=C][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][S][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C2CCC(CN5C2)N16.c15ncnc2[nH]ccc12.c17ccccc1.C67 |
CHEMBL4945821 | CC(C)CNC(=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.C15CCN14.CC(C)C3.C25=O.N23 |
CHEMBL4945822 | CC1CN(C(=O)c2cccc3sc(C(F)(F)F)nc23)C1 | [C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][=N][=Ring1][=Branch2][C][Ring2][Ring1][Ring1] | c15cccc2sc6nc12.CC1CN4C1.C6(F)(F)F.C45=O |
CHEMBL4945823 | CC1(c2cc(NC(=O)NC3(c4ccc(C#N)cc4)CCOCC3)no2)CCCC1 | [C][C][Branch2][Ring2][Branch2][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][O][C][C][Ring1][=C][=N][O][Ring2][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][N] | c1%10ccc(C#N)cc1.C17%10CCOCC1.CC19CCCC1.c19cc8no1.C56=O.N58.N67 |
CHEMBL4945824 | Cc1nc(C(=O)N(C[C@H]2CCCO2)c2ccncc2)nn1-c1ccccc1Cl | [C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1nc6nn18.c18ccccc1Cl.c15ccncc1.C17CCCO1.C36=O.N345.C47 |
CHEMBL4945825 | N#C[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)NC12CCN(Cc1ccccc1)CC2 | [N][#C][C@@H1][C][=Branch1][C][=O][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][Ring2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N#CC1C(=O)N=C(N2CCN5CC2)NC12CCN4CC2.c15ccccc1.c16ccccc1.C46 |
CHEMBL1368586 | COC(=O)c1sccc1N=C(S)Nc1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14sccc1N=C(S)N3.c13ccc(C)cc1.C24=O.CO2 |
CHEMBL1368587 | COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][=Branch2][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][S] | c17ccc8c%12c1.C1%10CCN6CC1.c1%11cccc(C)c1.C%12C9C5=O.C4(C)=O.C6%11=O.CO7.O8C.N49.N5%10 |
CHEMBL1368588 | CC(=O)CSc1nnc2c3ccccc3nc(C(C)(C)C)n12 | [C][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][P][Ring1][=C] | c16nnc2c3ccccc3nc5n12.CC(=O)C4.C5(C)(C)C.S46 |
CHEMBL1370001 | Cc1cc(C)n2nc(CC(=O)NC3CCCC(C)C3C)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][N][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2nc6nc2n1.C15CCCC(C)C1C.C6C4=O.N45 |
CHEMBL4945830 | C[C@H]1CN(C)CCN1C(=O)c1cccc(-n2cnnn2)c1 | [C][C@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | CC1CN(C)CCN13.c14cccc5c1.n15cnnn1.C34=O |
CHEMBL1370052 | COc1ccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c19nc2cc6ccc2[nH]1.c15ccc8cc1.C4(=O)C7.CO5.N48.S79.O6C |
CHEMBL1370053 | O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCCCCC1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | c17nc2ccccc2o1.c15ccccc16.N16CCCCCC1.O=C3C4.S47.N35 |
CHEMBL4941740 | Cc1cccc(N2C(=O)C3C4C=CC(C4=C4CCCCC4)C3C2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][N][C][Ring1][Branch1][=C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2] | N16C(=O)C2C3C=CC(C3=5)C2C1=O.Cc1cccc6c1.C1=5CCCCC1 |
CHEMBL4941741 | CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1sccc1Cl | [C][O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Cl] | C13CS(=O)(=O)CC14.c15sccc1Cl.C25=O.CO3.N24 |
CHEMBL4941742 | CC(NC(=O)NC1CCN(CC2CCCC2)C1)C1CCCO1 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][C][C][C][O][Ring1][Branch1] | C17CCN6C1.C19CCCC1.C18CCCO1.CC58.C34=O.N35.N47.C69 |
CHEMBL4941743 | Cc1cc(NC(=O)C2CCOCC2)n(-c2cc(C(F)(F)F)ccc2Cl)n1 | [C][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][N][=Ring2][Ring1][=Branch2] | c17cc6ccc1Cl.Cc1cc4n7n1.C15CCOCC1.C6(F)(F)F.C35=O.N34 |
CHEMBL4941744 | Cc1cc(=O)c(C(=O)NC[C@H]2CCCO2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch2][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc(=O)c6c9n17.c1%10cccc(F)c1.N15CCOCC1.C18CCCO1.C7CC5.C36=O.N34.C48.C9%10 |
CHEMBL4941746 | Cc1c(C(=O)N2CCCCC2)c(C(F)(F)F)nn1[C@H]1CCCN(C(C)C)C1 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][P][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | Cc1c5c6nn17.C17CCCN4C1.N13CCCCC1.C6(F)(F)F.C35=O.C4(C)C |
CHEMBL4941747 | COc1c(F)c(F)cc(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)c1F | [C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][=Branch2][F] | n18c(=O)[nH]c2ncccc2c1=O.c15c(F)c7cc(F)c1F.C47=O.C6C8.CO5.N46 |
CHEMBL4941748 | Cc1ccccc1CCNC(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C] | Cc1ccccc17.c15cn6nn1.c18ccccc1.c19ccccc1.C7C4.C35=O.C689.N34 |
CHEMBL4941749 | O=C(NC1CCC1)c1cccc(S(=O)(=O)NCc2n[nH]c3c2CCC3)c1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c18cccc(S6(=O)=O)c1.c19n[nH]c2c1CCC2.C17CCC1.O=C48.N47.N56.C59 |
CHEMBL4941750 | Cc1n[nH]c(C2CN(C3CCc4ccccc4NC3=O)CCO2)n1 | [C][C][=N][NH1][C][Branch2][Ring1][N][C][C][N][Branch1][P][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][C][C][O][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C15CCc2ccccc2NC1=O.C16CN5CCO1.Cc1n[nH]c6n1 |
CHEMBL4941752 | COc1ccc(CN2CC[C@H](N3CCC(CO)CC3)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C@H1][Branch1][=N][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.N16CCC5C1=O.N15CCC7CC1.CO4.C68.C7O |
CHEMBL1370054 | CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][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] | c1%10ccc9cc1.c1%11ccc(F)cc1.N567.C7C8.C3%10=O.C4%11=O.CC5.C6C.N38.N49 |
CHEMBL1370055 | CC(C)CC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | CC(C)CC6=O.c16c[nH]c5c1.c17ccccn1.C35=O.C4C7.N34 |
CHEMBL1364491 | Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] | c16nc2c(c(=O)c3ccccc3n2C)c(=O)n15.Cc1ccc6cc1.c15ccc(F)cc1 |
CHEMBL4941824 | O=C(NS(=O)(=O)C[C@H]1CCOC1)c1n[nH]c2c1CCCC2 | [O][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][O][C][Ring1][Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15n[nH]c2c1CCCC2.S4(=O)(=O)C6.C16CCOC1.O=C35.N34 |
CHEMBL4941825 | CC(C)CCN1C(=O)CC[C@@H]2CN(C(=O)c3ccn(C)c(=O)c3)CC[C@@H]21 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][C@@H1][Ring1][S][Ring2][Ring1][Branch1] | N16C(=O)CCC2CN4CCC21.c15ccn(C)c(=O)c1.CC(C)CC6.C45=O |
CHEMBL4941826 | CC(C)c1ccc(N2C(=O)CN(CCC3=CCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][Branch1][O][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | N16C(=O)CN4C2CS(=O)(=O)CC21.C4CC1=CCCCC1.c15ccc6cc1.CC5C |
CHEMBL4941827 | CC(C)(C)OC(=O)NCC1CCN(C(=O)c2snc(O)c2Cl)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][N][=C][Branch1][C][O][C][=Ring1][=Branch1][Cl][C][C][Ring1][#C] | C19CCN5CC1.c18snc(O)c1Cl.CC6(C)C.C34=O.C58=O.O36.N47.C79 |
CHEMBL4941828 | CN(CCO)C[C@@H]1CN(C(=O)C2(c3ccccc3)CCCC2)C[C@@H]1CO | [C][N][Branch1][Ring2][C][C][O][C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][C@@H1][Ring2][Ring1][C][C][O] | C18CN4CC19.C17%10CCCC1.c1%10ccccc1.CN56.C5CO.C47=O.C68.C9O |
CHEMBL4941829 | c1cnc2nc(N3CC4CCC3C4)ccc2n1 | [C][=C][N][=C][N][=C][Branch1][N][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][Ring1][=N][=N][Ring1][P] | c1cnc2nc5ccc2n1.N15CC2CCC1C2 |
CHEMBL4941830 | O=C(NC1CCCCC1)N(CCN1CCCCC1)C1CCOCC1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] | C16CCCCC1.N15CCCCC1.C17CCOCC1.O=C23.N347.C4C5.N26 |
CHEMBL4941831 | Cc1c[nH]c(CN(C)C(=O)C2(N3C[C@@H](C)O[C@@H](C)C3)Cc3ccccc3C2)n1 | [C][C][=C][NH1][C][Branch2][Ring2][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][O] | C167Cc2ccccc2C1.N16CC(C)OC(C)C1.Cc1c[nH]c8n1.N45C.C47=O.C58 |
CHEMBL4941832 | Cc1ccc(C)c(Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C][N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Ring1][#C][=O][=C][Ring2][Ring1][Branch2] | n15cc(S4(=O)=O)ccc1=O.Cc1ccc(C)c6c1.N14CCCCC1.C56 |
CHEMBL1364492 | COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch2] | C4(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2.c15ccc7cc1.CO5.C67.N46 |
CHEMBL1364493 | CC(C)n1nc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c2ccccc2c1=O | [C][C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O] | n18nc6c2ccccc2c1=O.c17c[nH]c2ccccc12.C5C7=O.CC8C.C46=O.O45 |
CHEMBL1364494 | O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1cccs1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][S][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][N][=C][Ring2][Ring1][C][C][=C][C][=C][S][Ring1][Branch1] | O=S4(=O)c1cccs1.c16cccc7c1.c17ccc5nn1.N15CCCCC1.N46 |
CHEMBL1364495 | CCC(CC)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Ring2] | N16C(=O)c2ccccc2C1=O.c17nnc5s1.CCC7CC.C4(=O)C6.N45 |
CHEMBL4941893 | Cc1nc(C#N)c(NC[C@@H](c2cccs2)N(C)C)o1 | [C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][C][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][O][Ring2][Ring1][C] | Cc1nc(C#N)c5o1.c16cccs1.C3C46.N4(C)C.N35 |
CHEMBL4941894 | CC(C)c1nnc(NCc2c(Cl)cnn2C)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch1][=C][N][C][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C][S][Ring1][=C] | c16c(Cl)cnn1C.c15nnc4s1.CC5C.N34.C36 |
CHEMBL4941895 | CC(C)c1cccc2c1CCN(C(=O)C1C[C@H]3C[C@@H](N)[C@H]3C1)C2 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C@H1][C][C@@H1][Branch1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][S] | c16cccc2c1CCN4C2.C15CC2CC(N)C2C1.CC6C.C45=O |
CHEMBL4941896 | CC(OC(=O)c1ccc(N2CCCC2)nc1)C1CCOC1 | [C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][C][C][O][C][Ring1][Branch1] | c16ccc5nc1.N15CCCC1.C17CCOC1.CC47.C36=O.O34 |
CHEMBL4941897 | CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)Cc1c(F)cccc1F)CC2 | [C][O][C@H1][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | C15C(N3)c2ccccc2C12CCN4CC2.c17c(F)cccc1F.c16ccncc1.C4(=O)C7.C36=O.CO5 |
CHEMBL1364496 | CCc1ccccc1NC(=O)Cc1ccc(-n2cccc2)cc1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c15ccccc14.c16ccc7cc1.n17cccc1.C3(=O)C6.CC5.N34 |
CHEMBL1364621 | O=C1C=C(O)c2cccc(O)c2C1=O | [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][N][=O] | O=C1C=C(O)c2cccc(O)c2C1=O |
CHEMBL4941958 | O=C(Nc1onc2c1CCC2)c1ccc2ccccc2c1 | [O][=C][Branch1][=C][N][C][O][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c14onc2c1CCC2.O=C35.N34 |
CHEMBL4941959 | Cc1ccc(NC(=O)c2ccc(Oc3ccnc(-c4ccc(F)cc4)n3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] | Cc1ccc8cc1.c19ccc7cc1.c16ccnc%10n1.c1%10ccc(F)cc1.C59=O.N58.O67 |
CHEMBL4941960 | CC(=O)Nc1cc(C(=O)N(C)CCCN2CCCCC2)cc2ncn(CCc3ccccn3)c12 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][N][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=N] | c18cc9cc2ncn%10c12.N17CCCCC1.c1%11ccccn1.C6CC7.CC4=O.C59=O.N56C.C%10C%11.N48 |
CHEMBL1366588 | O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 | [O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | O=C3CCS(=O)(=O)c1ccccc1.c16nc2c(F)cccc2s1.N15CCOCC1.C4CC5.N346 |
CHEMBL1366589 | CCCCOC(=O)CSc1nnc(O)nc1O | [C][C][C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O] | c15nnc(O)nc1O.CCCC3.C2(=O)C4.O23.S45 |
CHEMBL1366590 | CC(C)(C)C1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(N)O1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring2][Ring1][Branch1] | CC(C)(C)C1=C(C#N)C4C(C#N)=C(N)O1.c14cc2c(cc1Br)OCO2 |
CHEMBL1366591 | O=S(=O)(c1cnccc1N1CCN(CCO)CC1)N1CCCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1] | O=S3(=O)c1cnccc14.N14CCN2CC1.N13CCCC1.C2CO |
CHEMBL4942025 | COCCc1ccc2oc(NCc3cnn(C)c3)nc2c1 | [C][O][C][C][C][=C][C][=C][O][C][Branch1][=N][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P] | c17ccc2oc6nc2c1.c18cnn(C)c1.C4C7.CO4.N56.C58 |
CHEMBL4942026 | Cc1nc(NC2CC2)sc1C(=O)NC1CCCC1 | [C][C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][S][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Cc1nc4sc17.C16CCCC1.C15CC1.C37=O.N45.N36 |
CHEMBL1366592 | Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(Br)c1 | [C][C][=C][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][C][Br][=C][Ring2][Ring1][Ring2] | c17ccc2c(c1)OCO2.Cc1ccc6c(Br)c1.C45=O.N46.N57 |
CHEMBL1366593 | Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)(C)C)cc2)s1 | [C][C][=N][N][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][Ring2][Ring1][=N] | N16C(=O)C(O)=C(C4=O)C17.c17ccc5cc1.Cc1nnc6s1.c14ccco1.C5(C)(C)C |
CHEMBL1366719 | Cc1cc(C)c(-n2c(O)nnc2SCc2nc3ccccc3s2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2] | Cc1cc(C)c6c(C)c1.c15nc2ccccc2s1.n16c7nnc1O.S47.C45 |
CHEMBL1368323 | CCCCN(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1 | [C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | C16CCN5CC1.c17ccccc1.c18ccccc1.CCCC3.N346.C5C8.C47 |
CHEMBL4942080 | COc1ccc(OCC(F)(F)C(F)F)c(C(N)=O)c1 | [C][O][C][=C][C][=C][Branch1][#C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][P] | c13ccc4c5c1.C2C(F)(F)C(F)F.C5(N)=O.CO3.O24 |
CHEMBL4942081 | CCNc1ncc(C(=O)N2CC3CC2(C(N)=O)C3)s1 | [C][C][N][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch1][S][Ring1][S] | N14CC2CC17C2.c16ncc8s1.C48=O.C7(N)=O.CC5.N56 |
CHEMBL4942082 | Cc1n[nH]c(C)c1CCC(=O)NCc1cc2n(n1)CCN(C1CCCCC1)C2 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N] | c16cc2n(n1)CCN5C2.Cc1n[nH]c(C)c17.C15CCCCC1.C7CC3=O.N34.C46 |
CHEMBL4942083 | COc1ccc(CNC(=O)c2ccc(-n3c(C)cc4c3CC[C@H](C)C4)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][O] | n1%10c(C)cc2c1CCC(C)C2.c16ccc9cc1.c18ccc%10cc1.C58=O.CO6.C79.N57 |
CHEMBL4942084 | Cc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4ccnn4C)C3)C2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][C][C][N][C][C][C][C@@][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | N16CCCC2(CCN5C2)C1.Cc1cccc8c1.c17ccnn1C.C57=O.C68 |
CHEMBL4942085 | CC(C)Oc1ccccc1CN1CCC[C@H](N(CCN2CCCCC2)S(C)(=O)=O)C1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][Ring1] | c14ccccc1%10.N15CCCC9C1.N17CCCCC1.S8(C)(=O)=O.CC3C.N689.C6C7.O34.C5%10 |
CHEMBL4942086 | O=C(c1ccon1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccn2)C1 | [O][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][C][C][C@H1][C@H1][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | N13CCC2C(CCC(=O)N25)C1.c16ccccn1.c14ccon1.O=C34.C5C6 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.