chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL24840 | COc1cc(NC(=O)C(=O)NC(C)(C)CN(C)C)ccc1-c1cnco1 |
CHEMBL24764 | CCCCc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL24765 | O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1cc(=O)c(O)co1 |
CHEMBL24841 | Oc1ccc(Nn2cccc2)c(Cl)c1 |
CHEMBL24842 | CCOc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1 |
CHEMBL3309786 | COC(=O)c1cc(Cn2cc(C(=O)O)c(=O)c3cc(I)ccc32)ccc1OC |
CHEMBL24766 | O=S(=O)(c1ccc(Br)cc1)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 |
CHEMBL24768 | O=C1CCc2cc3c(c4c5c(O)cccc5n1c24)CCNC3 |
CHEMBL24769 | O=C1CCc2cc3c(c4c5c(Cl)cccc5n1c24)CCNC3 |
CHEMBL24770 | COc1cc(C(=O)O)ccc1/C=C(C)/C=C/C1=C(C)CCCC1(C)C |
CHEMBL24690 | O=C1c2ccccc2[C@@H](O)[C@H]1c1ccccc1 |
CHEMBL24772 | CCCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(OC)c(OC)cc3c2)C(C(=O)O)C1 |
CHEMBL24773 | CCCCn1c(=O)sn(CC)c1=O |
CHEMBL24774 | O=c1c2[nH]cnc2n(Cc2ccccc2)c(=O)n1Cc1ccccc1 |
CHEMBL24775 | c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12 |
CHEMBL3310060 | O=C(/C=C\Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 |
CHEMBL24777 | Cc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O |
CHEMBL24778 | C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F |
CHEMBL24615 | CC(Cc1c[nH]c2c(OCc3ccccc3)cccc12)NC[C@H](O)c1cccc(Cl)c1 |
CHEMBL24616 | CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1 |
CHEMBL24617 | CCSCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1 |
CHEMBL24618 | O=C(O)CCNc1ccc2c3c(nn2CCO)-c2ccccc2C(=O)c13 |
CHEMBL3310193 | c1ccc(-c2cc3nccc(-c4ccc5c(c4)CCCC5)n3n2)cc1 |
CHEMBL24620 | CN(C)Cc1ccc2n1-c1ccccc1SC2(c1ccccc1)c1ccccc1 |
CHEMBL24621 | CC1(C)OC(S)=Nc2ccc(-c3cccc(F)c3)cc21 |
CHEMBL24622 | CCCN1[C@@H](C)C[C@H]2c3c(cccc3OC)CC[C@H]21 |
CHEMBL24700 | CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(C)cc4)c3c2C)cc1 |
CHEMBL3310262 | Cc1cc(=O)oc2cc(OCC(O)Cn3cnc4ccccc43)ccc12 |
CHEMBL3310263 | Cc1cc2ncn(CC(O)COc3ccc4c(C)cc(=O)oc4c3)c2cc1C |
CHEMBL24454 | O=C1c2ccccc2-c2nn(CCNCO)c3ccc(NCCNCCO)c1c23 |
CHEMBL24456 | O=C(Cc1ccc(OC2CCN(CC3CC3)CC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1 |
CHEMBL24545 | CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C |
CHEMBL4435581 | O=C(O)CCC(=O)c1ccc2c(c1)CCC(=O)N2 |
CHEMBL4435582 | N/C(=N\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NCCC[C@H](N)C(=O)[O-].[Na+] |
CHEMBL4435583 | CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2scnc2c1)c1ccccc1 |
CHEMBL4435584 | COc1ccc(CNc2ncc3c(n2)-c2cccnc2SC3)cc1OC |
CHEMBL24546 | NCCc1c[nH]c(Cc2ccccc2Cl)n1 |
CHEMBL26241 | CCn1sc(=O)n(Cc2ccccc2)c1=O |
CHEMBL3310379 | O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)NC1CCCC1 |
CHEMBL24457 | COc1cccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)c1 |
CHEMBL24458 | COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 |
CHEMBL24459 | O=c1c(-c2ccc(F)c(F)c2)coc2cc(O)cc(O)c12 |
CHEMBL24461 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2)c1C |
CHEMBL3310447 | C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)c(OC)cc1OC1CCCCO1 |
CHEMBL4435617 | O=C(O)c1ccnc2ccccc12 |
CHEMBL4435618 | CCCCCCCCCCCCCC(=O)NCc1ccc(OS(N)(=O)=O)cc1 |
CHEMBL4435619 | O=C(/C=C/CN1CCCC1)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 |
CHEMBL4435620 | CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@H]2CCOc1ccc([N+](=O)[O-])cc1.Cl |
CHEMBL3310448 | C=CCc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(OC)cc1OC1CCCCO1 |
CHEMBL23948 | COc1ccccc1CC[S+](C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL23949 | CCC(CC)N(CC(=O)O)C(=O)C(C)CS |
CHEMBL23950 | CCc1nc2c(-c3ccc(Cl)cc3Cl)ccnc2n1C(C)CC |
CHEMBL23857 | Cc1cc(C)c(NC(=O)C(C)(C)CCCCCCOc2ccc(Cl)cc2)c2c1CC(C)(C)O2 |
CHEMBL4435643 | Cc1cccc(/C=C/C2=NNC(=O)CC2)c1 |
CHEMBL4435644 | O=C(CNC(=O)c1ccc2ccccc2n1)NCc1cccnc1 |
CHEMBL4435645 | COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4C)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4435646 | Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc(F)nc3)cc2)cc1 |
CHEMBL4435647 | Nc1ncnc2c1c(-c1ccc(Cl)c(F)c1)cn2[C@@H]1O[C@H](CO)C[C@H]1O |
CHEMBL4435648 | COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CC2)cc1 |
CHEMBL4435649 | CC(=O)c1ccc(-c2cccc(NC(=O)CCc3cccc4c3COB4O)c2)cc1 |
CHEMBL4435650 | Cn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1 |
CHEMBL4435651 | CC(C)Cc1ccc(C2=C/C(=C\c3ccccc3Cl)C(=O)O2)cc1 |
CHEMBL4435652 | CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO... |
CHEMBL23860 | CC(C)(C)COO |
CHEMBL23861 | O=C(O)C(=O)Nc1cccc(/C=C/c2ccccc2)n1 |
CHEMBL3311085 | COc1cc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc(OC)c1OC |
CHEMBL25085 | Clc1ccc2c(c1)N(Cl)[C@H](c1c[nH]c3ccc(Br)cc13)[C@@H]1CCO[C@H]21 |
CHEMBL4435717 | O=C1N2CC=C(c3ccncc3)C(C2)N1OS(=O)(=O)[O-].[Na+] |
CHEMBL4435718 | COc1ccc(C(=O)NCCCOc2cc(=O)n(CCCO)c3c2CC(C/C=C(\C)CCC=C(C)C)C(C)(C)C3)cc1 |
CHEMBL4435719 | CN1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1 |
CHEMBL4435720 | CCCCCCCCNc1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12 |
CHEMBL4435721 | C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1Cl |
CHEMBL4435722 | C=C(CO)C(=O)CCC(C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](O)CC3 |
CHEMBL25086 | CSc1nnc(-c2cccs2)n1C |
CHEMBL23772 | c1ccc(-c2ccc(CNCCCCNCc3ccc(-c4ccccc4)cc3)cc2)cc1 |
CHEMBL23773 | O=C(O)CN(Cc1ccccc1)C(=O)CCS |
CHEMBL23774 | COc1ccccc1CC[S+](C)CCC(N)C(=O)O |
CHEMBL3311110 | c1cc2cc(-c3ccc(-c4cn5ccc(C6=NCCCN6)cc5n4)cc3)[nH]c2cc1C1=NCCCN1 |
CHEMBL24999 | Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 |
CHEMBL25000 | CCCCc1nc2ccc(N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL23686 | CN1CCCCC1CNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1 |
CHEMBL23687 | NCCc1c[nH]c(Cc2ccccc2C(F)(F)F)n1 |
CHEMBL23688 | CCC1C(=O)N2N=CN(C)C2=[N+](C)C1=O |
CHEMBL25002 | Cc1cccc(C(=O)c2ccc(Cl)cc2)c1O |
CHEMBL25003 | CCCc1cccc(C(=O)c2ccccc2)c1O |
CHEMBL25004 | CC(=O)CCC[N+](C)(C)[O-] |
CHEMBL25005 | CC(=O)NCc1ccc(-c2csc(NC(=N)NCC3CCCC3)n2)o1 |
CHEMBL23692 | CSC1=NC2/C(=C(/O)OCCCCCSc3c2cccc3[N+](=O)[O-])C(C)=N1 |
CHEMBL25007 | CC(=O)NCc1ccc(-c2csc(NC(=N)NCC3CC3)n2)o1 |
CHEMBL25008 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1 |
CHEMBL25010 | CCOc1ccc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)cc1CN(CC)CC |
CHEMBL24928 | CCc1cc(CC)c(O)c(C(=O)c2ccc(Cl)cc2)c1 |
CHEMBL25012 | COc1ccccc1N1CCN(CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1 |
CHEMBL25013 | Cc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@H](NC(=O)C(C)(C)C)CN1C |
CHEMBL24930 | O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C1CC1 |
CHEMBL24932 | O=C1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cc1Cl |
CHEMBL24933 | CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCCl)CC2)C1 |
CHEMBL24478 | CCCc1nc2ccc(C3=NN(CC(=O)N(C)C)C(=O)CC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL24844 | COc1ccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)cc1OC |
CHEMBL24845 | CC(Nc1ccccc1Oc1ccccc1)C(=O)O |
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