chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL6803 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)Cc2ccccc2)c1 |
CHEMBL6804 | CC(=O)Nc1nc(O)c2ccccc2n1 |
CHEMBL6890 | CCc1nnc2c(NC3CC3)nc3ccccc3n12 |
CHEMBL6891 | CC(CN1CCCCC1)OC(=O)C1CCCCN1C(=O)C(=O)c1ccccc1 |
CHEMBL3310238 | Cc1nc(NC(=O)c2ccc3c(c2)OCO3)c(C)c(C)c1O |
CHEMBL3310244 | CC[C@H](C)N[C@H](C)[C@@H](O)c1ccccc1.Cl |
CHEMBL1163150 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
CHEMBL6912 | COc1ccc(C(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)cc1 |
CHEMBL6913 | CC(C)N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O |
CHEMBL3310354 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(N3CCOCC3)cc2)cs1 |
CHEMBL6849 | NS(=O)(=O)c1cc(C(=O)NN2Cc3ccccc3C2C(=O)O)ccc1Cl |
CHEMBL6932 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(C2(C)CC2Cn2oc(=O)[nH]c2=O)c1 |
CHEMBL6933 | Nc1ncnc2ccc(Sc3ccc4ccccc4c3)cc12 |
CHEMBL6935 | CC(C)(CNC(=O)N1CCOCC1)NCC(O)COC(=O)c1ccccc1F |
CHEMBL6936 | CCOC(=O)C1=C(O)C(=O)N(c2ccccc2)C1 |
CHEMBL3310047 | CSc1nc2nc(Cl)c3ccccc3n2n1 |
CHEMBL6965 | COc1ccc2ccc3oc([N+](=O)[O-])cc3c2c1OC |
CHEMBL6967 | Nc1nc(O)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1 |
CHEMBL7051 | CC/C(=C\c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)n1oc(=O)[nH]c1=O |
CHEMBL30 | CN/C(=N/CCSCc1nc[nH]c1C)NC#N |
CHEMBL7052 | Oc1cc(Nc2ccccc2)ncn1 |
CHEMBL3310138 | Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1 |
CHEMBL6893 | Cc1[nH]c(-c2ccccc2)nc1-c1cccnc1 |
CHEMBL32 | COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL6630 | CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)cn3)cccc12 |
CHEMBL6631 | COc1ccc(Sc2cnc3nc(N)nc(N)c3n2)cc1 |
CHEMBL3310246 | COc1ccc([C@@H](C)N[C@@H](C)[C@H](O)c2ccccc2)cc1.Cl |
CHEMBL3310252 | O=C(O)Cc1csc(-c2ncccc2O)n1 |
CHEMBL6914 | C/C(=C\c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)Cn1oc(=O)[nH]c1=O |
CHEMBL6915 | CCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O |
CHEMBL12 | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 |
CHEMBL6650 | CC(=O)Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL6651 | O=C1Nc2cccc(Cl)c2C12OCCO2 |
CHEMBL3310357 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 |
CHEMBL6937 | COc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1 |
CHEMBL6672 | COc1ccc(-c2ccc(Cl)cc2)cc1CC(=O)O |
CHEMBL6673 | C/C(Cn1oc(=O)[nH]c1=O)=C(\C)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 |
CHEMBL7053 | CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C |
CHEMBL7054 | C[C@](O)(CO)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@@H]1O3 |
CHEMBL7055 | N#Cc1ccc2nc(N3CCNCC3)cnc2c1 |
CHEMBL7148 | CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(Cl)cc2)n1 |
CHEMBL7149 | Cc1ccc2c(c1)-c1nc(-c3ccncc3)[nH]c1CCC2 |
CHEMBL3310140 | O=C(Cc1ccccc1F)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1 |
CHEMBL6632 | C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NCc2ccccn2)c(F)c1 |
CHEMBL6633 | Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1 |
CHEMBL1163134 | C[C@]12CC[C@H]3[C@@H](C[C@H](CCO)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O.Cl |
CHEMBL6715 | C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)c(F)c1 |
CHEMBL6716 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCN=C(N)N)CCCN=C(N)N)C(C)(C)C)C(=O)O |
CHEMBL6717 | COc1ccc2[nH]c3c(c2c1)CCN=C3 |
CHEMBL3310258 | CCN(CC)C(=O)CN1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4 |
CHEMBL6652 | O=C1Nc2ccc([N+](=O)[O-])cc2C12OCCO2 |
CHEMBL6653 | Nc1nc(N)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc2n1 |
CHEMBL6654 | CCC1Nc2cc3oc(=O)cc(C(F)(F)F)c3cc2CC1C |
CHEMBL6737 | COc1ccc(OC)c(C[C@@H](C)N)c1 |
CHEMBL20 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 |
CHEMBL3310365 | Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)C1=C(C3=O)C2CCC1C2 |
CHEMBL6762 | Cc1ccc(Sc2cncc3sc(C(=O)NCCCN4CCOCC4)cc23)cc1 |
CHEMBL6765 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 |
CHEMBL3310051 | O=c1c2cc(-c3c(Cl)cccc3Cl)ccc2nc(C2CC2)n1Cc1cccnc1 |
CHEMBL7152 | CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2)c1 |
CHEMBL7153 | Nc1nc(S)nc2ccccc12 |
CHEMBL7154 | CC(C)NCC(O)COc1ccccc1 |
CHEMBL7245 | CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 |
CHEMBL7246 | N#Cc1ccc2nc(N)nc(N)c2c1 |
CHEMBL3310152 | Nc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL6718 | CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCN(C)C)cc1)c1ccccc1 |
CHEMBL6805 | Cc1c(-c2ccc(Cl)cc2)nnc(Cl)c1C(N)=O |
CHEMBL6807 | C=C(Br)COc1noc2c1CNCC2.Cl |
CHEMBL6808 | CC1CCN=C(N)C1 |
CHEMBL6809 | O=C(C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1)c1ccccc1 |
CHEMBL6740 | CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cccnc1 |
CHEMBL6741 | CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1 |
CHEMBL6829 | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccccc2)cc1 |
CHEMBL6830 | Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)c(C)c1 |
CHEMBL6831 | CCN(CC)C(=O)C1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)C1 |
CHEMBL3309962 | O=C(NCc1ccc(F)cc1)c1ccc(=O)n(-c2ccc(Oc3ccnc4ccsc34)c(F)c2)c1 |
CHEMBL6850 | C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 |
CHEMBL6851 | C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)C(C)=C([C@@H](O)[C@@H]2O)C1(C)C |
CHEMBL6852 | Nc1cccc(S(N)(=O)=O)c1 |
CHEMBL6853 | Nc1ccc(S(N)(=O)=O)cc1F |
CHEMBL6854 | CNc1ncnc2c1ncn2Cc1cccc(F)c1F |
CHEMBL3310066 | CONC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C |
CHEMBL7247 | Nc1nc(O)c2ncn(CCCCCCCP(=O)(O)CP(=O)(O)O)c2n1 |
CHEMBL7248 | CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(C)cc2)n1 |
CHEMBL7249 | CC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F |
CHEMBL6968 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C(C)C)[C@@H](C)C3=O |
CHEMBL6969 | O=C(/C=C/c1ccccc1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 |
CHEMBL3310158 | CCOc1ccc(Cc2nc3cc(C(=O)OC)ccc3n2CCC(C)C)cc1 |
CHEMBL6894 | Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 |
CHEMBL6895 | C=C1[C@H](CCCC)[C@H]1CC(N)=O |
CHEMBL13 | COCCc1ccc(OCC(O)CNC(C)C)cc1 |
CHEMBL6896 | CCCNc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL6897 | Nc1nc(O)c2c(Sc3ccc4ccccc4c3)cccc2n1 |
CHEMBL6832 | Fc1ccccc1Cn1cnc2c(N3CCCC3)ncnc21 |
CHEMBL6833 | CC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OC(C)CN1CCCCC1 |
CHEMBL6916 | CC(=O)N1CCN(c2cnc3cc(Cl)ccc3n2)CC1 |
CHEMBL6918 | C=CCOc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O |
CHEMBL6919 | NS(=O)(=O)c1ccc(CO)cc1 |
CHEMBL6920 | Cc1ccccc1OCC(O)CNC(C)C |
CHEMBL431 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 |
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