chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13604 | CS(=O)(=O)c1ccc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2S(C)(=O)=O)c1 |
CHEMBL13605 | CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2Cl)C1 |
CHEMBL13925 | c1ccc(Cc2ccccc2OCC2=NCCN2)cc1 |
CHEMBL13926 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CC(=O)c3ccccc3O2)C1 |
CHEMBL13927 | CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO)Cc1ccccc1 |
CHEMBL13928 | CNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 |
CHEMBL13929 | NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1 |
CHEMBL13950 | O=C(O)CCCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 |
CHEMBL13951 | CCCCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 |
CHEMBL13952 | CNCc1ccccc1.Cl |
CHEMBL14045 | CCOC(=O)C(C(=O)OCC)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C |
CHEMBL14075 | CCCCN(C)C(=O)CCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1 |
CHEMBL14165 | CCOCCn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O |
CHEMBL14167 | CCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL14168 | Cc1ccccc1OC(C)C1=NCCN1 |
CHEMBL13701 | CC(C)N1C(=O)NC(c2ccccc2[N+](=O)[O-])c2cc3c(cc21)OCO3 |
CHEMBL13702 | CC1(C)C=C(C(=O)NCCO)c2cc([N+](=O)[O-])ccc2O1 |
CHEMBL13703 | CC1(C)C=C(C(=O)NCCF)c2cc([N+](=O)[O-])ccc2O1 |
CHEMBL13705 | Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1 |
CHEMBL13706 | Cl.NCc1cccc(I)c1 |
CHEMBL14020 | CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1 |
CHEMBL4543319 | N#CCCNC(=O)COc1cc(Cl)ccc1C(N)=O |
CHEMBL14021 | CCC(=O)O |
CHEMBL14022 | CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
CHEMBL14025 | COc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1 |
CHEMBL3309599 | CN1CCN(C(=O)CC[C@H](Cc2ccccc2)Nc2ccnc3cc(Cl)ccc23)CC1 |
CHEMBL14046 | C/C=C/Cc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C |
CHEMBL14048 | CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 |
CHEMBL4543329 | COc1ccc(CNc2n[nH]c3ccccc23)cc1 |
CHEMBL4543330 | CCCCCc1ccc2cc(C(=O)O)ccc2c1Br |
CHEMBL4543331 | CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[C@H](CC)C(=O)N2C |
CHEMBL14049 | c1cncc(C2=NCCN2)c1 |
CHEMBL14051 | C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)n(C)c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](C)N |
CHEMBL14052 | CC(C)(C)c1cc(C(=O)CS(C)(=O)=O)cc2c1OCC2(C)C |
CHEMBL14143 | CC(=O)NCCNc1ccc(NCCNC(C)=O)c2c1C(=O)c1cccnc1C2=O |
CHEMBL14169 | CC(C)(C)c1cc(C(=O)C2CCCC2)cc2c1OCC2(C)C |
CHEMBL14683 | Cc1cnc(C2CN3CCC2CC3)o1 |
CHEMBL14255 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1)CC2 |
CHEMBL14257 | COC(=O)C1C2CCC(CC1c1ccc(C=C(Br)Br)cc1)N2 |
CHEMBL13798 | CC(C)CCN1CCC(C(C)C)CC1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C |
CHEMBL13799 | CNCc1ccc(C(F)(F)F)cc1.Cl |
CHEMBL13801 | CC1(C)C=C(C(=O)NCCC#N)c2cc([N+](=O)[O-])ccc2O1 |
CHEMBL14115 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL14116 | CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
CHEMBL14117 | COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O |
CHEMBL14118 | C1CN(CC[Se]CCN2CCOCC2)CCO1 |
CHEMBL14119 | CC1CCC(=NNc2ccccc2C(=O)O)c2ncc(C(=O)NO)c(=O)n21 |
CHEMBL4543176 | CN(CC(N)=O)CC1CN(Cc2ccccc2)CCO1 |
CHEMBL4543177 | CCCC(C)NC(=O)NCc1ccn(C)c1 |
CHEMBL4543178 | CCN(CC)CCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCN(CC)CC)cc2O)cc1 |
CHEMBL4543179 | Cc1ccccc1N1CCN(c2nccn3c(=O)n(CC(=O)NCc4ccc(Cl)cc4)nc23)CC1 |
CHEMBL4543180 | Cc1ccc2nc(CNc3cc(Cl)ccc3N3CCCC3)cc(=O)n2c1 |
CHEMBL4543181 | Cc1cnc(Cc2nc3cnc4ccc(C(F)(F)F)cc4c3n2[C@@H]2CCO[C@H](C)C2)cn1 |
CHEMBL4543182 | Cc1c(CCN2CCOCC2)c2cc(Br)ccc2n1C(=O)N1CCCC1 |
CHEMBL4543183 | Cc1cnn(CCC(=O)N2C[C@@H]3CC[C@H]2CN(CC(=O)N(C)C)C3)c1 |
CHEMBL14120 | COc1ccc2nc(-c3ccccc3)cc(O)c2c1 |
CHEMBL14121 | COc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1 |
CHEMBL14144 | CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(Cl)cc1)C2 |
CHEMBL14145 | c1ccc(-c2c[nH]cn2)cc1 |
CHEMBL14146 | CC(=O)Oc1cccc(C#N)c1 |
CHEMBL14147 | CC(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C |
CHEMBL14231 | Cc1cc([N+](=O)[O-])ccc1Cn1ccnc1 |
CHEMBL14579 | CCCc1c(OCC(O)COc2cccc(NC(=O)C(=O)OCC(C)(C)C)c2C#N)ccc(C(C)=O)c1O |
CHEMBL14580 | c1coc(C2CN3CCC2CC3)c1 |
CHEMBL14581 | COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3CCNCC3)cc2)C(=O)COc2ccccc2)c1 |
CHEMBL14583 | CCn1c(=O)n(Cc2nc3ccccc3n2CCCC(O)C(C)=O)c2ccccc21 |
CHEMBL14584 | COc1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)cc1 |
CHEMBL14319 | Cc1ccc(OCC(O)CNC(C)C)c(/C=C\CO)c1 |
CHEMBL14514 | CC(=O)NCCc1cccc2ccc(OCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12 |
CHEMBL14603 | CCn1c(=O)n(Cc2nc3ccccc3n2CCO)c2ccccc21 |
CHEMBL14604 | CCCCCCCCCCCCCCCCOCC1OCC(COCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1 |
CHEMBL14605 | Cc1csc2c1C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2 |
CHEMBL14542 | Oc1cc(-c2ccco2)nc2cc3c(cc12)OCO3 |
CHEMBL14281 | CCCCN(C)C(=O)CCCCCCCCCCCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1 |
CHEMBL14282 | Nc1ccc([N+](=O)[O-])cc1 |
CHEMBL1163486 | O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 |
CHEMBL14283 | Clc1ccc2c(NCCCCCCCCCCCCN3CCCCC3)ccnc2c1 |
CHEMBL14284 | COc1ccc(-c2cc(O)c3cc(OC)ccc3n2)cc1 |
CHEMBL14300 | COc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1 |
CHEMBL14301 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C |
CHEMBL14302 | CC(C)c1nccc2c1[nH]c1ccccc12 |
CHEMBL14303 | O=C(NN1CCOCC1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14320 | CCOC(=O)C1(CCCCCCCCc2ccccc2)CO1 |
CHEMBL14321 | CSCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL14322 | CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1 |
CHEMBL14323 | COc1ccc(-c2cc(O)c3cc(Cl)ccc3n2)cc1 |
CHEMBL14324 | CC(C)(C)NCC(O)COc1ccc(CO)cc1 |
CHEMBL14606 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C)c(-c3cccnc3)c1)CC2 |
CHEMBL14607 | O=C(CCc1ccccc1)NCCc1c(-c2ccccc2)[nH]c2ccccc12 |
CHEMBL14345 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cccnc3)c1)CC2 |
CHEMBL14346 | c1ccc2c(c1)CCNC2 |
CHEMBL14347 | CC(=O)N[C@@H](CCCCN(CCC1OC(CO)C(O)C(O)C1O)CCC1OC(CO)C(O)C(O)C1O)C(=O)NCC(N)=O |
CHEMBL14285 | Cc1nccc2c1[nH]c1cc(O)ccc12 |
CHEMBL14368 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)cc(-c3cccnc3)c1)CC2 |
CHEMBL14369 | Cc1c(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)c(=O)n(-c2ccccc2)n1C |
CHEMBL14370 | CCOc1ccccc1OC(c1ccccc1)C1CNCCO1 |
CHEMBL14412 | COc1cccc(-c2cc(O)c3cc(OC)ccc3n2)c1 |
CHEMBL14388 | CCCN(CCC)[C@H]1Cc2c(cccc2OC)C[C@@H]1C |
CHEMBL14389 | COc1cc(C(=O)C(F)(F)F)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14390 | NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O |
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