chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL12146 | CCN1CCN(CC)C1=O |
CHEMBL12147 | C=CCNCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL12148 | C/C=C(\NC(=O)C1CC12CC2)C(=O)O |
CHEMBL12149 | C/C=C(\NC(=O)[C@@H]1C[C@H]1C(C)(C)C)C(=O)O |
CHEMBL12168 | CCN1CCN(CC)C1=S |
CHEMBL12169 | Nc1ccc(-c2nc3ccccc3s2)cc1Br |
CHEMBL12170 | COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCC4)CC1 |
CHEMBL12172 | CCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1 |
CHEMBL12195 | CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL12196 | CC(=O)N1CCCCC1 |
CHEMBL12285 | CCCN(Cc1ccccc1)C1Cc2cccc3nc(O)n(c23)C1 |
CHEMBL12287 | O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc3ccccc3n2)c1 |
CHEMBL12288 | CC(COCC(C)OCC(C)OCC(C)N(CC(O)COc1cccc2ccccc12)CC(O)COc1cccc2ccccc12)NCC(O)COc1cccc2ccccc12 |
CHEMBL12219 | CC(C)(C)c1cc(-c2nnc(N)o2)cc(C(C)(C)C)c1O |
CHEMBL12220 | CN1CCN(S(=O)(=O)c2ccc(-n3ccnc3)cc2)CC1 |
CHEMBL12221 | CCN1CCCC1=O |
CHEMBL12310 | CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(C(F)(F)F)cc1 |
CHEMBL12312 | c1ccc2c(CCCCN3CCc4c([nH]c5ccccc45)C3)ccnc2c1 |
CHEMBL12238 | COc1ccc(-c2[nH]c(C)c(-c3ccc(F)cc3)c2-c2ccc(OC)cc2)cc1 |
CHEMBL12239 | COC(=O)c1cc2c3ccccc3n(C)c2cn1 |
CHEMBL12240 | CN(C)CCCOc1cc(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)n(Cc2ccccc2)n1 |
CHEMBL12241 | NC(=O)Cc1cc(=O)oc2cc(O)ccc12 |
CHEMBL12328 | CCC1NC(C(=O)OC)Cc2c1[nH]c1ccccc21 |
CHEMBL12329 | c1csc(-c2cn3c(n2)SCC3)c1 |
CHEMBL12257 | Cc1ccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)cc1 |
CHEMBL12259 | O=C1c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1 |
CHEMBL12261 | CCCCCCCCCCCCCCC1(C(=O)OC)CO1 |
CHEMBL12262 | Cc1cn2c(=O)c3cc(C(=O)O)ccc3nc2s1 |
CHEMBL12350 | CN1C=Cc2c([nH]c3ccccc23)C1 |
CHEMBL12352 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[Cl-] |
CHEMBL12289 | CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)Sc1ccccn1 |
CHEMBL12290 | COc1ccc2[nH]c3c(c2c1)CCN(CCc1ccncc1)C3 |
CHEMBL12373 | CC(C)C[C@H](CO)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C |
CHEMBL12374 | CCCOc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)/N=C(\S)NC |
CHEMBL12313 | C/C(=N/Cc1ccccc1)Nc1nnc(-c2ccccc2C)s1 |
CHEMBL12314 | CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 |
CHEMBL12034 | O=C1NCCN1 |
CHEMBL4560018 | CC(NC(=O)NC(=O)c1ccccc1)C1CC2CCC1C2 |
CHEMBL12035 | C/C=C(\NC(=O)CCCCC)C(=O)O |
CHEMBL12036 | O=C(O)c1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c(O)c1 |
CHEMBL12330 | CCCN(CCC)C1Cc2cccc3ccn(c23)C1 |
CHEMBL12331 | NC(=O)c1csc(C2OC(COP(=O)(O)CP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)n1 |
CHEMBL12332 | CCN(CC)CCN(C(=O)c1ccc(-n2ccnc2)cc1)c1cccc2ccccc12 |
CHEMBL1163431 | CC(C)COc1cccc2occ(CO)c(=O)c12 |
CHEMBL1163417 | C=CCn1c2ccccc2c2c(O)c(CN(Cc3ccccn3)Cc3ccc4c(c3O)c3ccccc3n4CC=C)ccc21 |
CHEMBL12060 | C/C=C(\NC(=O)CCCCC(=O)N/C(=C\C)C(=O)O)C(=O)O |
CHEMBL12061 | CCCCC[C@@H]1/C=C\C2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O1 |
CHEMBL12353 | CC1(C)CC1C(=O)N/C(=C\CC(F)(F)F)C(=O)O |
CHEMBL12354 | COC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccc(F)cc45)CC3)CC2)cc1 |
CHEMBL12355 | CC(=O)N1CCCCCC1=O |
CHEMBL12356 | CCN(CC)C(=S)N(CC)CC |
CHEMBL12357 | CC(C)c1cc2c(=O)n3cc(C(=O)O)ccc3nc2s1 |
CHEMBL12375 | Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1 |
CHEMBL12376 | O=C1NCCCCN1 |
CHEMBL12377 | C=CCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 |
CHEMBL12107 | CCCN(CCC)CCc1ccc(OC)c(OCCc2cccc(Cl)c2)c1.O=C(O)C(=O)O |
CHEMBL12108 | COc1cccc2c1C[C@H]1CCN[C@H]1C2 |
CHEMBL12037 | CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1)C(=O)O |
CHEMBL12038 | CCCCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1 |
CHEMBL12129 | O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1 |
CHEMBL12130 | CN(C)CCCOc1cc(C(=O)Nc2cnc3ccccc3c2)n(Cc2ccccc2)n1 |
CHEMBL12062 | CC(C)Oc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1 |
CHEMBL12063 | CCc1[nH]c(C(=O)OC)cc2c3ccccc3nc1-2 |
CHEMBL12064 | CCOc1ccc2c(C(=O)N3CCC(N4CCC(Cc5ccc(SC(C)C)cc5)CC4)CC3)cccc2c1 |
CHEMBL12150 | CC(C)S(=O)(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1 |
CHEMBL12085 | NC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1 |
CHEMBL12086 | C/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O |
CHEMBL12087 | O=C1NC(=O)C(CC#Cc2ccccc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 |
CHEMBL12088 | CN(C)CCCOc1cc(C(=O)Nc2ccc(Cl)cc2F)n(Cc2ccccc2)n1 |
CHEMBL12089 | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] |
CHEMBL12727 | Cn1c(CN2CCc3c([nH]c4ccccc34)C2)nc2ccccc21 |
CHEMBL4560050 | Cc1ccc(Cn2nnc(-c3ccccc3C)n2)cc1 |
CHEMBL12728 | CNC(c1cccc2nc(O)c(O)nc12)P(=O)(O)O |
CHEMBL12729 | CC1(C)CCC(C)(C)c2cc3oc(-c4ccc(C(=O)O)cc4)cc3cc21 |
CHEMBL12730 | O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1-n1cccc1 |
CHEMBL12451 | CCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(F)(F)F)cc2)n1 |
CHEMBL12655 | O=C(O)Cc1cc(=O)oc2ccc3ccccc3c12 |
CHEMBL1163449 | C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-] |
CHEMBL12656 | CC1CCN(CCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 |
CHEMBL12746 | NC(=O)N(CCCl)N=O |
CHEMBL12747 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(/C=N/OCc4ccccc4)c3)cc21 |
CHEMBL4560051 | CCN(CC(C)(C)O)C(=O)Cc1cccc(OC)c1 |
CHEMBL12749 | CC1(C)CCC(C)(C)c2cc(/N=[N+](\[O-])c3ccc(C(=O)O)cc3)ccc21 |
CHEMBL12409 | O=NN(CCCl)C(=O)NC1CCC(CC2CCC(NC(=O)N(CCCl)N=O)CC2)CC1 |
CHEMBL12410 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(F)cc1 |
CHEMBL12411 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1C |
CHEMBL12491 | OC1(c2ccc(Cl)cc2)CCN(CCCn2c3c(c4ccccc42)CCN(CCc2ccccn2)C3)CC1 |
CHEMBL12428 | CCCCCCCCCCCCCCCCCCOCC(O)COCCC[N+](C)(C)C.[OH-] |
CHEMBL12429 | Clc1cccc(N2CCN(CCCn3c4c(c5ccccc53)CCN(CCc3ccccn3)C4)CC2)c1 |
CHEMBL12430 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1F |
CHEMBL12452 | CCCCCCCCCCCC[C@H]1C(=O)O[C@@H](CO)[C@@H]1OC(C)=O |
CHEMBL12453 | N#Cc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 |
CHEMBL12454 | COc1ccc2c(c1)CNc1cc(CC(=O)O)ccc1C2=O |
CHEMBL12455 | CC(C)N(CCC(CCn1cccc1)(C(N)=O)c1ccccc1F)C(C)C |
CHEMBL12535 | CN1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 |
CHEMBL12750 | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 |
CHEMBL12751 | O=C(O)c1ccc(/N=N/c2cccc(-c3ccccc3)c2)cc1 |
CHEMBL12472 | CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1 |
CHEMBL12473 | CN(C)Cc1ccc(CSCc2cccc(CSCc3ccc(CN(C)C)o3)c2)o1 |
CHEMBL12492 | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)C)CC3)cc21 |
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