chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL3310119 | CC(=O)NC1c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl |
CHEMBL7251 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 |
CHEMBL7252 | CC(=O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O |
CHEMBL7253 | COc1ccc(-c2ccc(Cl)cc2)c(CC(=O)O)c1 |
CHEMBL7255 | Oc1cnnc2nc3ccccc3n12 |
CHEMBL6979 | Nc1nc(N)c2cc([S+]([O-])c3ccc4ccccc4c3)ccc2n1 |
CHEMBL3310208 | Nc1ccc(C/C(=N\Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1 |
CHEMBL6824 | Cc1cc(CCCCCCCOc2ccc(C3=NC(C)(C)CO3)cc2)on1 |
CHEMBL6905 | Nc1nc(O)nc2ccc(Sc3ccc4ccccc4c3)cc12 |
CHEMBL6906 | Nc1nc(N)c2c(Cl)c(NC(=O)CCc3ccc(Cl)cc3)ccc2n1 |
CHEMBL6907 | C[C@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12.Cl |
CHEMBL6908 | O=[N+]([O-])c1cc2cc3ccccc3c(Br)c2o1 |
CHEMBL6909 | CCOC(=O)C1=C(O)C(=O)N(CC2CCCCC2)C1 |
CHEMBL3310324 | COc1cc(C)cc(-c2nn(C)cc2-c2cc(N3CCOCC3)nc(-c3cccnc3)n2)c1 |
CHEMBL6927 | CC(C)NCC(O)COC(=O)c1ccc(OCc2ccccc2)cc1 |
CHEMBL6928 | Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Cl)cc3)ccc2n1 |
CHEMBL6929 | Nc1nc(S)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1 |
CHEMBL6930 | COc1nnc(-c2ccncc2)cc1C(N)=O |
CHEMBL6931 | CC(C)C(=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O |
CHEMBL3310009 | Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2snnc2C)cc1 |
CHEMBL3310013 | Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccco2)cc1 |
CHEMBL6957 | Cc1cccc(C(=O)OCC(O)CNC(C)C)c1 |
CHEMBL6958 | CCc1nnc2c(NC(C)C)nc3ccccc3n12 |
CHEMBL6959 | CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC |
CHEMBL6960 | CCCCON |
CHEMBL3310128 | O=C(Cc1ccccc1)Nc1[nH]nc(-c2ccc(F)cc2)c1-c1ccncc1 |
CHEMBL7063 | COc1cc(CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC |
CHEMBL7064 | O=C1c2ccccc2-c2n[nH]c3cccc1c23 |
CHEMBL7065 | CC(C)NCC(O)COc1ccc(C[S+]([O-])CC2CCCC2)cc1 |
CHEMBL7067 | CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2c(ccn2C)c1 |
CHEMBL7161 | CC(C)C(=O)c1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL27 | CC(C)NCC(O)COc1cccc2ccccc12 |
CHEMBL3310219 | O=C(O)/C(Cc1ccc(O)c([N+](=O)[O-])c1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 |
CHEMBL6644 | COc1cccc2c1C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C |
CHEMBL6645 | CCN(Cc1ccccc1)Cc1c(C(=O)N(CC)CC)nc2ccccc2c1-c1ccccc1 |
CHEMBL6646 | COc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2 |
CHEMBL6647 | CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3O)cccc12 |
CHEMBL3310328 | COc1cc(C)cc(-c2c(-c3cc(N4CCOCC4)nc(-c4cccnc4)n3)cnn2C)c1 |
CHEMBL6666 | CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1 |
CHEMBL6668 | CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(C#N)nn3)cccc12 |
CHEMBL6670 | Clc1ccc2nc(N3CCNCC3)cnc2c1 |
CHEMBL6671 | CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1 |
CHEMBL3310020 | Cc1ccc([C@@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2cccs2)cc1 |
CHEMBL1163157 | Nn1c(C(F)(F)F)nc2ccccc2c1=O |
CHEMBL7048 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2)c1 |
CHEMBL7049 | Cc1c(NC(=O)Cc2ccc3ccccc3c2)ccc2nc(N)nc(N)c12 |
CHEMBL7050 | Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1 |
CHEMBL7142 | Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12 |
CHEMBL7143 | COc1ccc2[nH]c(C)c(CCN(C)C)c2c1 |
CHEMBL6627 | CN1CCN2CC(c3ccccc3)c3ccccc3C2C1 |
CHEMBL6628 | O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F |
CHEMBL6710 | C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2.Cl |
CHEMBL6712 | CC(C)NCC(O)COc1ccc(CCOCC2CCCC2)cc1 |
CHEMBL3310225 | CCCCCCCCCCCCCCCC(=O)Nc1nc(C)c(O)c(C)c1C |
CHEMBL6648 | NS(=O)(=O)c1cccc2ccccc12 |
CHEMBL6649 | CNCC1NCC(c2ccccc2)c2ccccc21 |
CHEMBL6730 | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 |
CHEMBL6731 | CC(N)Cc1ccc2c(c1)OCO2 |
CHEMBL6732 | CCC(c1ccc(O)cc1)C(CC)c1ccc(O)c(Br)c1 |
CHEMBL6734 | CSc1nnc(-c2ccncc2)cc1C(N)=O |
CHEMBL3310332 | Cc1cc(O)cc(-c2nn(C)cc2-c2cc(N3CCOCC3)nc(-c3cccnc3)n2)c1 |
CHEMBL6755 | CC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1 |
CHEMBL6756 | Fc1cccc2ncc(N3CCNCC3)nc12 |
CHEMBL6758 | Cc1cc(=O)n(C(=O)OC(C)(C)C)c2c3c(ccc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C |
CHEMBL6759 | Oc1nc(S)nc2ccc(Sc3ccc4ccccc4c3)cc12 |
CHEMBL6760 | CCCC1CCCC(N)=N1 |
CHEMBL3310023 | Cc1ccc(/C=C/C(=N\NC(=O)c2cccs2)c2ccc(Cl)cc2)cc1 |
CHEMBL3310032 | CCOC(=O)c1sc2ccccc2c1/N=N/Nc1ccc(C)cc1 |
CHEMBL7144 | O=c1[nH]c(=O)n(C2COC(CO)C(O)C2)cc1I |
CHEMBL7145 | COC(=O)Cc1ccc(OCCCOc2cc3c(cc2O)CCO3)cc1 |
CHEMBL7146 | Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 |
CHEMBL7147 | c1ccc2c(c1)CCCc1nc(-c3c[nH]cn3)[nH]c1-2 |
CHEMBL7236 | Oc1nc2ccccc2nc1N1CCNCC1 |
CHEMBL7237 | CC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |
CHEMBL3310129 | Cn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1N |
CHEMBL6713 | COc1ccc2nc(N3CCNCC3)cnc2c1 |
CHEMBL6714 | O=C(C(=O)N1CCCCC1C(=O)OCCCc1cccnc1)c1ccccc1 |
CHEMBL6800 | COc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 |
CHEMBL6801 | O=C(O)C1CN(c2cnc3ccccc3n2)CCN1 |
CHEMBL1163138 | CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C |
CHEMBL3310230 | Cc1nc(NC(=O)C2CCCC2)c(C)c(C)c1O |
CHEMBL3310235 | Cc1nc(NC(=O)c2ccc(F)cc2)c(C)c(C)c1O |
CHEMBL6825 | CCOC(=O)c1ccc(N/C(S)=N/c2cc3c(cc2C)SC(C)(C)CC3(C)C)cc1 |
CHEMBL6826 | CN1Cc2c(C(=O)OCCC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O |
CHEMBL6827 | CNc1ncnc2c1ncn2Cc1cccc(O)c1 |
CHEMBL6828 | CCOC(=O)C1=C(O)C(=O)N(Cc2ccccn2)C1 |
CHEMBL3310337 | Cc1cc(O)cc(-c2c(-c3cc(N4CC(O)C4)nc(-c4cccnc4)n3)cnn2C)c1 |
CHEMBL6761 | CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Cl)nn3)cccc12 |
CHEMBL6845 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2ccccn2)c1 |
CHEMBL6847 | NC(=O)c1cc(-c2ccncc2)nnc1Cl |
CHEMBL6848 | CCC1(F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 |
CHEMBL3310037 | N#Cc1c(F)c(F)c2nc(-c3ccc(C(F)(F)F)cc3)nc(N)c2c1F |
CHEMBL3310046 | CCn1c(=O)c2ccccc2n2nc(SC)nc12 |
CHEMBL7238 | CN(C=O)c1ncnc2c1ncn2Cc1ccccc1F |
CHEMBL7239 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCN)C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL7241 | Cc1c([N+](=O)[O-])oc2c1ccc1ccccc12 |
CHEMBL7242 | CCCc1cc(=O)oc2c(C(=O)[C@H](C)[C@H](C)O)c(O)c3c(c12)OC(C)(C)C=C3 |
CHEMBL7244 | CCCCCC[C@@H](C(=O)N1C[C@@H](Oc2ccc(CC(=O)O)cc2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1 |
CHEMBL6962 | CCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 |
CHEMBL3310133 | CC(=O)Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1 |
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