chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286888 | C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCC(C)(C)C |
CHEMBL4286972 | CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)c1ccccc1 |
CHEMBL4286973 | Cc1ccc(-c2c(S(=O)(=O)NC(=O)c3cccs3)c(-c3ccccc3)nn2-c2ccccc2)cc1 |
CHEMBL4286974 | COc1ccc2nc(NCC(O)COc3ccc4c(C)cc(=O)oc4c3)sc2c1 |
CHEMBL4286975 | COC(C)(C)CCC[C@@](C)(OC(=O)CCl)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4286976 | CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O |
CHEMBL4286977 | COc1ccc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n3nc(-c4ccccc4)cc3n2)cc1OC |
CHEMBL4287055 | Cl.O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1 |
CHEMBL4287056 | O=C(CN1CCCCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1 |
CHEMBL4287057 | O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1 |
CHEMBL4287058 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C... |
CHEMBL4287060 | CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1 |
CHEMBL4287148 | CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(Cl)cc1 |
CHEMBL4287149 | COc1cc(Cl)cc(/C=C/C(=O)c2ccc(Br)cc2)c1O |
CHEMBL4287150 | Cl.O=C(Nc1ccc(CCN2CCOCC2)cc1C1=CCCCC1)c1ncc(Br)[nH]1 |
CHEMBL4287151 | Cc1ccc(Cn2cc(/C=C3\CC[C@@H]4[C@H]5CCCN6CCC[C@H](CN4C3=O)[C@@H]56)c3ccccc32)cc1 |
CHEMBL4287152 | N#Cc1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1 |
CHEMBL4287153 | CNc1nc2sc(-c3cccc([C@@H](C)NC(=O)c4ccccc4S(C)(=O)=O)c3)nc2c2c1ncn2C |
CHEMBL4287226 | CC(Nc1ncc2ccccc2n1)C(O)(P(=O)(O)O)P(=O)(O)O |
CHEMBL4287227 | FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1 |
CHEMBL4287228 | C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl |
CHEMBL4287229 | COc1cccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)cc2OC)c1 |
CHEMBL4287313 | COC(=O)CC1CCC(=O)C1=CCc1ccccc1 |
CHEMBL4287314 | Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F |
CHEMBL4287315 | Cc1ccc(NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 |
CHEMBL4287316 | Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)ccc1F |
CHEMBL4287317 | O=C(O)c1ccnc(-n2nccc2O)c1 |
CHEMBL4287392 | c1ccc(-c2cccc(OCCN3CCCCC3)c2)cc1 |
CHEMBL4287393 | CC1CCN(CCC(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1 |
CHEMBL4287394 | O=C(O)c1ccnc(-n2nccc2OC2CCCc3cc(F)ccc32)c1 |
CHEMBL4287395 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC(F)C1 |
CHEMBL4287476 | CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCOCC1 |
CHEMBL4287477 | Cn1c(=O)n(CC#N)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4287478 | C[C@H](NC(=O)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1)c1ccccc1 |
CHEMBL4287479 | COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCCC1 |
CHEMBL4287480 | COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(Br)n1 |
CHEMBL4287561 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCC3CC3)c2)c1 |
CHEMBL4287562 | COC(=O)CC1CCC(=O)/C1=C\CCc1ccccc1 |
CHEMBL4287563 | NC(=O)c1cccc(CN[C@H]2C[C@@H]2c2ccccc2)c1 |
CHEMBL4287564 | CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CC(C)C)cc1.Cl |
CHEMBL4287565 | CCN(CC)C[C@H](Cl)[C@H](O)C12CC3CC(CC(C3)C1)C2.Cl |
CHEMBL4287653 | CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@H]1C(C)=O |
CHEMBL4287654 | CCc1cccc(-c2nn3c(c2-c2ccc(O)cc2)C(C)C(C)(C)C3)n1 |
CHEMBL4287655 | NC(=O)c1ccc(Oc2ccc(C=O)cc2)cc1 |
CHEMBL4287656 | CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1.[I-] |
CHEMBL4287742 | CN(C)CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1 |
CHEMBL4287743 | CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2 |
CHEMBL4287744 | CCc1cccc(C(=O)C(Cl)Cl)c1 |
CHEMBL4287745 | CC(C)OP(=O)(OC(C)C)C(c1c[nH]c2ccc(F)cc12)c1c[nH]c2ccc(F)cc12 |
CHEMBL4287746 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CC2.Cl |
CHEMBL4287824 | N#CCCN(Cc1cccs1)S(=O)(=O)c1ccccc1F |
CHEMBL4287825 | CN1CC[C@]23c4ccccc4N[C@H]1[C@@]21CCN2CN4c5ccccc5[C@@]56CCN(C)[C@@]45N(c4c1cccc46)[C@@H]23 |
CHEMBL4287826 | CC(C)(C)c1cc(CCC(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O |
CHEMBL4287827 | O=C(O)c1ccc(N(Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 |
CHEMBL4287828 | COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4cc(OC)c(OC)c(OC)c4Br)cc3)sc2c1 |
CHEMBL4287829 | O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CCN1Cc1ccccc1 |
CHEMBL4287830 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N... |
CHEMBL4287831 | O=C1/C(=C/c2cn(Cc3ccc(OC(F)(F)F)cc3)c3ccccc23)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4287913 | Cc1ccc([C@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)cc1 |
CHEMBL4287914 | FC1(F)CC[C@H](Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1 |
CHEMBL4287915 | O=C1/C(=C/c2cccn2Cc2ccc(OC(F)(F)F)cc2)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4287916 | CC(=O)Nc1cccc(-c2cn3c(n2)CCC3)c1 |
CHEMBL4287917 | O=C(O)c1ccnc(-c2ccccc2)c1O |
CHEMBL4287991 | COc1ccc(-n2cc(C3CC4=C(O3)c3ccccc3C(=O)C4=O)nn2)cc1 |
CHEMBL4287992 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(OC(F)(F)F)n3)n2)C1 |
CHEMBL4287993 | O=C(/C=C/c1ccc(O)c(O)c1)NCCOCCOCCOCCOCCNC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL4287994 | Cc1cccc(Cn2c(=O)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)c3cc(Cl)ccc32)c1 |
CHEMBL4287995 | NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1 |
CHEMBL4288080 | C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(OCCN3CCOCC3)cc2)ncc1Cl |
CHEMBL4288081 | CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O |
CHEMBL4288082 | CCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)C(=O)N(Cc2cn(C3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]5NC(=O)[C@H](NC(O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)C1=O |
CHEMBL4288083 | CCC1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4288161 | CC1(C)CCc2c(c3ccccc3c3nc(-c4cccc5ccccc45)[nH]c23)O1 |
CHEMBL4288162 | Cc1ccc(Nc2nc(CC(C)O)ns2)cc1 |
CHEMBL4288163 | O=C(NC(=S)N1CCOCC1)c1ccccc1 |
CHEMBL4288164 | COc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4288165 | CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1 |
CHEMBL4288166 | O=C(NN1C(=O)CSC1c1c(F)cccc1F)c1nsc2ccccc12 |
CHEMBL4288254 | CCCCCCC(=O)Nc1ccc2c(c1)nc(N)n2CCCc1ccccc1.Cl |
CHEMBL4288255 | CCn1c(C(=O)NCCO)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4288256 | O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 |
CHEMBL4288257 | Nc1oc2c(-c3cccc(C(F)(F)F)c3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4288258 | COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
CHEMBL4288333 | COc1cccc(/C=C2\NC(=O)NC2=O)c1-c1ccc(OC(=O)Nc2ccccc2)cc1 |
CHEMBL4288334 | Cc1cc(-c2ccc(Cl)cc2Cl)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F |
CHEMBL4288335 | CN1CCN(c2ccc(C#Cc3c(F)cccc3F)cc2)CC1 |
CHEMBL4288336 | Cl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 |
CHEMBL4288337 | CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1cc2cc(C)ccc2[nH]c1=O |
CHEMBL4288427 | CC(C)(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 |
CHEMBL4288428 | CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
CHEMBL4288429 | COC(=O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1 |
CHEMBL4288430 | CCOC(=O)c1cnc(OCC)n2nc(-c3ccco3)nc12 |
CHEMBL4288510 | Cl.O=C(NCc1cccc2ccccc12)c1cc2c(OC3CCNCC3)cccc2s1 |
CHEMBL4288511 | [O-][S+](Cc1ccc(Cl)cc1)c1ccc2ccccc2c1 |
CHEMBL4288512 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCc2ccccc21 |
CHEMBL4288513 | O=C(O)CC1COc2cc(OCCCOc3cccc(-c4ccccc4)c3)ccc21 |
CHEMBL4288514 | COC(=O)CN1CCOCC1 |
CHEMBL4288604 | CN1CCN(c2ccc(-c3c(-c4ccc(N)nc4)cnc4[nH]ccc34)cc2)CC1 |
CHEMBL4288605 | CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc(C)cc2)c1 |
CHEMBL4288606 | CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)OCc2ccccc2)C1C(=O)OCc1ccccc1 |
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