chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7548 | CC(C)(CCOc1ccc(OCCC(C)(C)C(=O)O)c(Cl)c1)C(=O)O |
CHEMBL4553164 | CN1CCCCC1CN1CCc2c(c(CO)nn2C)C1 |
CHEMBL7549 | CCCN1CCC[C@@H](c2cccc(O)c2)C1 |
CHEMBL7550 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL7551 | CS(=O)(=O)O.Nc1nc2ccc(Cl)cc2c2nc(-c3ccc[nH]3)nn12 |
CHEMBL7481 | Nc1nc(N)c2c(Cl)c(NC(=O)Cc3cccc(Br)c3)ccc2n1 |
CHEMBL7482 | COc1noc2c1CN(Cc1ccccc1)CC2.Cl |
CHEMBL1163178 | CCN(CC)C(=S)SC(CC(=O)c1ccc(Cl)cc1)c1ccccc1 |
CHEMBL7483 | CCNc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7568 | CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 |
CHEMBL7569 | COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(C=O)c1 |
CHEMBL4553543 | Cc1nc(CCNC(=O)CNC(=O)N(C)C)sc1C |
CHEMBL4553544 | Cc1cccc(C2NC(=O)NC3=C2C(=O)N(Cc2ccc(F)cc2)C3)c1 |
CHEMBL1163193 | CCOC(=O)/C=C\Sc1ccccc1C(C)C |
CHEMBL7839 | CCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O |
CHEMBL7840 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@@H](C)[C@@H]3O |
CHEMBL7841 | Oc1ncc(Oc2ccccc2)cn1 |
CHEMBL7844 | C=CCC1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL3311179 | CCCN(CCC)c1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1 |
CHEMBL8038 | O=c1oc2ccccc2c(O)c1C1OCCc2ccccc21 |
CHEMBL8039 | C=C/C=C1\C=C(C)C2(CC2)C(C)(O)C1=O |
CHEMBL8040 | Nc1nc2[nH]c(N)nc2c(=O)[nH]1 |
CHEMBL8041 | NC1=NC(c2cccs2)Cc2ccsc21 |
CHEMBL8042 | COC(=O)C(C)(C)CCCOc1cc(C)cc(OCCCC(C)(C)C(=O)OC)c1 |
CHEMBL8043 | CCOC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OCC)c(-c2ccccc2)c1 |
CHEMBL7800 | CN(C)c1ncnc2c1ncn2Cc1cccc(C(F)(F)F)c1 |
CHEMBL7801 | Oc1c(-c2cccc(Cl)c2)cnc2ccccc12 |
CHEMBL7879 | COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(C(C)(C)C)c1 |
CHEMBL7880 | COC(=O)c1oc2c(sc3ccccc32)c1OC |
CHEMBL7881 | CN(C)c1ncnc2c1ncn2Cc1cccc(CO)c1 |
CHEMBL7882 | CC(N)(CCCC(N)C(=O)O)C(=O)O |
CHEMBL7821 | CN1CCN(C2=Cc3ccccc3Cc3ccccc32)CC1 |
CHEMBL1163192 | CCCN(CCCc1ccc(F)cc1)Cc1ccc(N)c(I)c1 |
CHEMBL7906 | COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(OC)c1 |
CHEMBL3311059 | COc1ccccc1-c1coc2c3c(ccc2c1=O)OC(C)(C)C=C3 |
CHEMBL3311062 | CCOc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1 |
CHEMBL7927 | Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1 |
CHEMBL7928 | Nc1cc(C2=NOC(CNS(=O)(=O)c3cccnc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl |
CHEMBL7929 | O=C1NC(=O)c2cc(Nc3ccc(-c4ccccc4)cc3)c(Nc3ccc(-c4ccccc4)cc3)cc21 |
CHEMBL7930 | COC(=O)C(C)(C)CCCOc1cc(C)c(OCCCC(C)(C)C(=O)OC)cc1C |
CHEMBL4553585 | Cc1cc(C(=O)NCC(=O)Nc2ccccc2Br)on1 |
CHEMBL7931 | NC1=NC(C2CC2)Cc2ccccc21 |
CHEMBL1163199 | N#Cc1cccc(/C=C/SC2=NCCS2)c1 |
CHEMBL7661 | COc1ccccc1Cn1cnc2c(N(C)C)ncnc21 |
CHEMBL8128 | CC1(C)CC(=O)C(C2OCCc3ccccc32)=C(O)C1 |
CHEMBL8129 | c1ccc2cc(CNCc3cccc4ccccc34)ccc2c1 |
CHEMBL8130 | Oc1ccc2[nH]c3c(O)nncc3c2c1 |
CHEMBL8131 | C=CCC1Oc2cccc(OCc3ccccc3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL8132 | CCn1ncc2c(N[C@@H](C)C3CCCCC3)c3cc(C#N)ccc3nc21 |
CHEMBL3311340 | Cn1c(=O)c2c(nc(Cl)n2Cc2cn(C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O |
CHEMBL1237374 | C1CCN(CCSSCCN2CCCCC2)CC1.Cl.Cl |
CHEMBL7972 | COc1cccc(Cc2cn(C3CC3)c3c(F)c(-c4cc(C)nc(C)c4)c(F)cc3c2=O)c1 |
CHEMBL7973 | Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 |
CHEMBL1163201 | CCc1ccc(OCC(=O)OC)c([N+](=O)[O-])c1 |
CHEMBL7975 | O=C(O)C1Cc2cc3c(-c4ccccc4F)noc3c(Br)c2O1 |
CHEMBL7976 | O=C(/C=C/c1ccccc1)c1ccccc1 |
CHEMBL7907 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c([S+]([O-])c2ccccc2)c1)C(=O)O |
CHEMBL63082 | N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O |
CHEMBL4553632 | CN(C)C1(CNC(=O)c2cn[nH]c2)CCCCC1 |
CHEMBL4553633 | FC(F)(F)c1cccnc1N1CCC(NC(=S)Nc2cccnc2)CC1 |
CHEMBL4553634 | COc1ccc(-c2cc(C(=O)OCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 |
CHEMBL7993 | CC1=C/C(=C\C#CCCO)C(=O)C(C)(O)C12CC2 |
CHEMBL7994 | CC1=C/C(=C\c2cccs2)C(=O)C(C)(O)C12CC2 |
CHEMBL7995 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Br)Br)[C@H]2S(=O)(=O)C1.[Na+] |
CHEMBL3311063 | CCOc1ccccc1-c1nn2c(-c3ccco3)nnc2s1 |
CHEMBL4553649 | NC(=S)NNC(c1ccc(O)cc1)n1cnnn1 |
CHEMBL3311068 | c1coc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)c1 |
CHEMBL3311078 | CC(Oc1ccccc1)c1nn2c(-c3ccco3)nnc2s1 |
CHEMBL454 | C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O |
CHEMBL7662 | COc1ccc(Cl)cc1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 |
CHEMBL7663 | CCOC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F |
CHEMBL7664 | O=C(O)CNC(=O)c1ccccc1Br |
CHEMBL7665 | CC(C)(C)NCC(O)COC(=O)c1cccc(N)c1 |
CHEMBL7757 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OCCCCI)ccc2[nH]1 |
CHEMBL3311180 | CC(C)C(C)Nc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1 |
CHEMBL8218 | O=c1c2c(O)cccc2n2nc(CNCCO)c3ccc(NCCCO)c1c32 |
CHEMBL8219 | CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23 |
CHEMBL4553680 | O=C(c1ccc(CN2CCOCC2)cc1)N1CCCC1 |
CHEMBL4553681 | CCOC(=O)CN1C(=O)c2ccc(Br)cc2C1=O |
CHEMBL1163212 | O=Cc1ccc(/C=C2\Oc3cccc(OCC4CCCCC4)c3C2=O)cc1 |
CHEMBL8312 | C=C1C2=C(CC(C)(C)C2=O)C(=O)C(C)(O)C12CC2 |
CHEMBL3311342 | Cc1cn(Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(=O)[nH]c1=O |
CHEMBL7977 | CN(C)c1ncnc2c1ncn2C |
CHEMBL7709 | O=C(/C=C/c1cccc(Cl)c1)c1ccc(O)cc1 |
CHEMBL4553691 | COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 |
CHEMBL4553692 | O=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CC(O)CO |
CHEMBL4553693 | COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc(Cl)cc4)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL7710 | CCOC(=O)C1Cc2cc3c(-c4ccccc4F)noc3c(Cl)c2O1 |
CHEMBL7711 | OCCc1ccccc1OCCCc1cc2c(cc1O)CCO2 |
CHEMBL7712 | CC(C)Nc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7713 | COc1cccc(Nc2ccc(NC(=O)C3CC3)cc2)c1 |
CHEMBL7996 | C=CCOC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2 |
CHEMBL7997 | CCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1 |
CHEMBL7733 | COc1ccc(CCNCC(O)COC(=O)c2ccccc2C)cc1OC |
CHEMBL7734 | Oc1cc2c(cc1OCCc1ccccc1)OCC2 |
CHEMBL7735 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(O)ccc2[nH]1 |
CHEMBL7758 | CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N(C)C2CCCC2)cc1 |
CHEMBL7759 | CN(C)c1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 |
CHEMBL7760 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)C(C)(C)[C@@H]3O |
CHEMBL7761 | O=C(N[C@@H](CO)C(=O)O)c1ccccc1Br |
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