chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL9885 | c1ccc(C2(C3=NCCN3)COc3ccccc3O2)cc1 |
CHEMBL9886 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2[nH]c(O)nc2c1 |
CHEMBL9887 | CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCCl)C3CCC12 |
CHEMBL1163281 | CC(=O)Oc1cccc2c(C)cc(=O)[nH]c12 |
CHEMBL9485 | CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 |
CHEMBL9486 | C=CCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL3309765 | COc1ccc(N(CC(=O)NCCC[Se]c2ccccc2)C(=O)CCSC2=C(C)C(=O)c3ccccc3C2=O)cc1 |
CHEMBL9575 | CN(C)CCNC(=O)c1cccc2cccnc12 |
CHEMBL9847 | COCCOc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9848 | COP(=O)(Nc1ccc(Nc2c3ccccc3nc3cc(Br)ccc23)cc1)OC |
CHEMBL9849 | CC(C)CN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 |
CHEMBL9850 | OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O |
CHEMBL9865 | CCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL9866 | O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCNCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl |
CHEMBL9867 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(-c4ccc5ccccc5c4)ccc3c2O)cc1 |
CHEMBL9868 | COc1ccc(Sc2ccccc2NC2=NCCN2)cc1 |
CHEMBL3309592 | CN1CCN(C(=O)CCNc2ccnc3cc(Cl)ccc23)CC1 |
CHEMBL9649 | c1cc(Sc2ccc3c(c2)OCCO3)ccc1NC1=NCCN1 |
CHEMBL9650 | CCC(C)[C@H](NC(=O)[C@@H]1CCCN1[P@@](=O)(OC)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NCC(C)C |
CHEMBL9651 | CCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O |
CHEMBL1163282 | O=C1S/C(=C\c2cccc3ccccc23)C(O)(O)N1CC(=O)C(F)(F)F |
CHEMBL9652 | COc1ccc(OC)c(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c1 |
CHEMBL4553605 | OC[C@@H]1CNC[C@H]1C1CCN(C2CCOCC2)CC1 |
CHEMBL1163285 | O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1Cc1c(F)cccc1Cl |
CHEMBL9732 | CN1CCC[C@@H]1c1cccnc1 |
CHEMBL9488 | CCCCN(CCCC)C(=O)C(C)N1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1 |
CHEMBL9489 | CCCCn1cc(C(=O)NCCN(C)C)c2nc3c(C)cccc3cc2c1=O |
CHEMBL9538 | O=C(NCCC=C(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1 |
CHEMBL9539 | COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C |
CHEMBL9540 | CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9607 | CCCc1cc(C)c2cccc(CCC)c2n1 |
CHEMBL9608 | Clc1ccc(OCC2=Cc3ccccc3C3=NCCCN23)cc1 |
CHEMBL9610 | O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCCCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl |
CHEMBL4553627 | NC(=O)CN1CCCC1Cc1ccc(F)cc1 |
CHEMBL4553628 | Cc1nnc2ccc(S(=O)(=O)N(Cc3ccc(F)cc3)c3ccc(Cl)cc3)cn12 |
CHEMBL4553629 | C=CC(=O)N1CCN(c2nnc(-c3ccccc3C3CC3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1 |
CHEMBL4553630 | CCN(CC)CC#Cc1ccc(-n2ncc(/C(C)=N/NC3=NCCN3)c2C)cc1 |
CHEMBL4553631 | ClC1=C(CN2CCN(c3ccccc3)CC2)CCc2nc(-c3cccs3)ccc21 |
CHEMBL1163292 | N=C(N)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N... |
CHEMBL9629 | CCOc1ccccc1NC(=O)Nc1nc2ccncc2cc1C |
CHEMBL9630 | CCOc1ccc2c(c1)c(CCNC(=O)CC)c1n2Cc2ccccc2-1 |
CHEMBL9631 | C=C(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1 |
CHEMBL9633 | CCCCN(CC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1OC |
CHEMBL9634 | CC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2 |
CHEMBL3309641 | CN(C)CCCNc1nc2ccccc2o1 |
CHEMBL9733 | Oc1ccc2c3c1OC1[C@H]4OC[C@@]4(CCCCc4ccccc4)CC4C(C2)N(CC2CC2)CCC341 |
CHEMBL9734 | Cc1ccnc2ccccc12 |
CHEMBL1163286 | COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OC |
CHEMBL9735 | CC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(C)=O |
CHEMBL9806 | CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 |
CHEMBL9807 | COP(=O)(Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)OC |
CHEMBL1163276 | O=C(OCc1cc(COC(=O)c2ccc(O)c(F)c2)cc(COC(=O)c2ccc(O)c(F)c2)c1)c1ccc(O)c(F)c1 |
CHEMBL9541 | O=C(O)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL1744108 | Cc1ccc(C2CC(N3CCN(CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1.O=C(O)/C=C\C(=O)O |
CHEMBL9490 | CC(C)(C)/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/C(C)(C)C)cc3)CC2)cc1 |
CHEMBL3309835 | CCOC(=O)CNc1nc(Nc2ccc(C)cc2)nc(OCc2cc3ccccc3oc2=O)n1 |
CHEMBL9687 | COc1ccc2c(c1)OC(c1ccccc1)CC2=O |
CHEMBL9688 | CCN[C@H]1C[C@H](CC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 |
CHEMBL9689 | CN1C(=O)CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21 |
CHEMBL9690 | CC/N=C(\NCC)Nc1ccc(Sc2ccc(OC)cc2)cc1 |
CHEMBL3309978 | Nc1nc2c3ccccc3nc(CCc3ccc(O)cc3)n2n1 |
CHEMBL3309980 | COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)cc1 |
CHEMBL9708 | CCCCCCCCCCCCCCCCCCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL9709 | CCOC(=O)C1=NO[C@]2(C(=O)COC(C)=O)[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C |
CHEMBL9710 | C=Cc1cc2c(nc1CCCCC(=O)N(C)[C@@H](CC(=O)OC)c1ccc(OC)nc1)NCCC2 |
CHEMBL9712 | CC1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(C(C)O)O[C@@H](O)C1)[C@@]3(C)C21CO1 |
CHEMBL9713 | Cc1ccc2c(c1)OC1(C)CC(=O)C(N)=CC1=N2 |
CHEMBL9808 | CC(C)SCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL9809 | CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL9811 | CCCCCCCN[C@H]1CCC[C@@H]1CCCCCCC(=O)O |
CHEMBL9888 | CC(C)Oc1cccc(-n2c(NNC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)c1 |
CHEMBL9889 | COC1(C2=NC(C)CN2)COc2ccccc2O1 |
CHEMBL9491 | NC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 |
CHEMBL9492 | N#Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1 |
CHEMBL9493 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(N)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL9543 | CN(C)CCNC(=O)c1cccc2ccc(-c3ccccc3)nc12 |
CHEMBL9692 | COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2ccc(C)cc12 |
CHEMBL9768 | COc1cnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1OC |
CHEMBL9769 | COc1ccc2c3c1OC1[C@H](O)[C@](CO)(CCCCCc4ccccc4)CC4C(C2)N(C)CCC341 |
CHEMBL9770 | Cc1ccc(OC2CCN(CCN3CCCc4ccccc4C3=O)CC2)cc1 |
CHEMBL3309981 | COc1cc(Cc2nc3ccccc3c3nc(N)nn23)cc(OC)c1 |
CHEMBL9787 | N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)OC1C2CC3COC1C3C2)c1ccccc1 |
CHEMBL9788 | Cn1c([S+]([O-])Cc2ccccn2)nc2ccccc21 |
CHEMBL9789 | COC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1 |
CHEMBL9790 | N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2 |
CHEMBL9791 | O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CC1 |
CHEMBL3309643 | Nc1nc2ccc([N+](=O)[O-])cc2o1 |
CHEMBL9890 | COc1c(C)cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C |
CHEMBL9891 | C=CC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O |
CHEMBL1783215 | C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=C\C#N |
CHEMBL9653 | COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL9654 | O=C1C2=CCC[C@@]1(O)C#C/C=C\C#C[C@@H]2O |
CHEMBL9547 | CC(C)Oc1ccccc1C/N=C(\S)c1ccc2cnccc2n1 |
CHEMBL9548 | O=C1NC(c2ccc([N+](=O)[O-])cc2)Nc2ncccc21 |
CHEMBL9494 | Br.CCn1cc(NC=O)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(=N)N)n(C)c2)n(C)c1 |
CHEMBL9771 | CCCCc1cn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1 |
CHEMBL9855 | CCCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O |
CHEMBL9856 | COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C |
CHEMBL9869 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CC(=O)N2 |
CHEMBL9870 | CCCc1ccccc1N1CCNCC1 |
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