chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL12367 | COc1cc2c(cc1OC)CNCC2 |
CHEMBL12368 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2cccc3ccccc32)CCCC1.[Br-] |
CHEMBL12098 | Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N |
CHEMBL12099 | CCCCN(CCCC)C1Cc2cccc3nc(O)n(c23)C1 |
CHEMBL12115 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)CC2)cc1 |
CHEMBL12116 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1N1CCOCC1 |
CHEMBL12205 | O=NN1CCOC1=O |
CHEMBL12208 | Cc1cc(=O)oc2cc(O)ccc12 |
CHEMBL12051 | COc1cc(OC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O |
CHEMBL12052 | O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c1 |
CHEMBL503 | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 |
CHEMBL12140 | C/C=C(\NC(=O)CN)C(=O)O |
CHEMBL4560037 | CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)Cc1ccccc1 |
CHEMBL12141 | CCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL12142 | C/C=C(\NC(=O)CCCCCC)C(=O)O |
CHEMBL12075 | CN(C)CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL12076 | CN(C)CCCOc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1 |
CHEMBL12077 | CCCCC1CC(=O)N(OS(C)(=O)=O)C1=O |
CHEMBL12078 | C/C=C(\NC(=O)c1ccc(OC)cc1)C(=O)O |
CHEMBL12079 | C/C=C(\NC(=O)CCC1CCCO1)C(=O)O |
CHEMBL12101 | CCCC/N=C(/C)Nc1nnc(-c2ccccc2C)s1 |
CHEMBL12185 | Nc1ccc(S(=O)(=O)N(CCOC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)c2ncccn2)cc1 |
CHEMBL12187 | CN1CCN(C(CN2CCN(CCC(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 |
CHEMBL12188 | CS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12189 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1 |
CHEMBL11921 | O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O |
CHEMBL11924 | CC1(C)CC1C(=O)N/C(=C\CCCCCNCP(=O)(O)O)C(=O)O |
CHEMBL12143 | O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(Cl)cc(-c2nn[nH]n2)c1O |
CHEMBL1163416 | CO[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(=CC[C@H]5C(C)(C)[C@H](OC(=O)CCC(=O)Oc6cc(=O)c(OC(=O)CCC(=O)O[C@@H]7CC[C@]8(C)[C@H]9CC[C@H]%10[C@@](C)(CC[C@H]%11C(C)(C)[C@@H](OC)CC[C@]%10%11C)CC9=CC[C@H]8C7(C)C)co6)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C |
CHEMBL12233 | CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CC)c1 |
CHEMBL12234 | CC(C)(C)c1cc(-c2n[nH]c(O)n2)cc(C(C)(C)C)c1O |
CHEMBL12160 | C/N=C(\S)NCCCCc1c[nH]cn1 |
CHEMBL12161 | CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1 |
CHEMBL12162 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL12163 | CCN(CC)CCNC(=O)c1ccc(-n2ccnc2C)cc1.CS(=O)(=O)O |
CHEMBL12165 | C/C=C(\NC(=O)C1C(C(C)(C)C)C1(C)C)C(=O)O |
CHEMBL12166 | C/C=C(\NC(=O)C1C(C=C(C)C)C1(C)C)C(=O)O |
CHEMBL12167 | Nc1ccn(C2OC(CO)C(Cl)C2O)c(=O)n1 |
CHEMBL1163423 | CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C |
CHEMBL12278 | CCCC/N=C(\Nc1nnc(-c2ccccc2-c2ccccc2)s1)C(C)C |
CHEMBL12279 | Cc1cc(=O)oc2ccccc12 |
CHEMBL12281 | CCc1ccc2c(CC(=O)O)cc(=O)oc2c1 |
CHEMBL11925 | CC(=O)NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O.CC(C)=O |
CHEMBL12305 | CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2 |
CHEMBL12307 | CC/C=C(\NC(=O)CC(C)C)C(=O)O |
CHEMBL12235 | O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Br)cc23)CC1 |
CHEMBL12236 | O=S(=O)(c1ccc(Cl)c(Cl)c1)C(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)C(F)(F)F |
CHEMBL12322 | C=CCc1ccccc1OCC(O)CNC(C)COC(C)COC(C)COCC(C)N |
CHEMBL12323 | CN1CCC=C(c2ncno2)C1 |
CHEMBL12324 | CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CC[N+](C)(C)[C@H]21 |
CHEMBL12251 | CN(C)CCCOc1cc(C(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1 |
CHEMBL12253 | O=C(O)Cc1cc(=O)oc2cc(O)ccc12 |
CHEMBL12254 | O=S(=O)(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(F)(F)F)cc1 |
CHEMBL12255 | CCOP(=O)(OCC)C(CCC(=O)c1cccc(NS(C)(=O)=O)c1)P(=O)(OCC)OCC |
CHEMBL12256 | O=P(O)(O)C(NCCc1ccccc1)c1cccc2nc(O)c(O)nc12 |
CHEMBL12284 | CN1CCCN(C)C1=O |
CHEMBL12369 | COc1ccc(C(=O)C(C)CN2CCN(CC(c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1 |
CHEMBL12370 | CN1CCN(C(CN2CCN(CC3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1 |
CHEMBL12371 | Cn1c(S)nnc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
CHEMBL12309 | CCOP(=O)(OCC)C(CCC(=O)c1ccc(NC(=O)c2ccccc2)cc1)P(=O)(OCC)OCC |
CHEMBL12028 | COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1 |
CHEMBL12029 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cnccn4)CC3)CC2)cc1 |
CHEMBL12030 | CC1(C)CC1C(=O)N/C(=C\CCCCCNC1=NCCN1)C(=O)O |
CHEMBL12325 | COC(=O)Nc1nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2[nH]1 |
CHEMBL12326 | C/C=C(\NC(=O)CNC(=O)CCC)C(=O)O |
CHEMBL12327 | COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1 |
CHEMBL12053 | C1=Cc2c([nH]c3ccccc23)CN1 |
CHEMBL12054 | Cc1ccc(S(=O)(=O)C2(CC#Cc3ccc(F)cc3)SC(=O)NC2=O)cc1 |
CHEMBL12055 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccccc2)CCCC1 |
CHEMBL12056 | CC(=O)Nc1cccnc1 |
CHEMBL12346 | COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c(=O)c5ccccc5c5ccccc54)c3)c2cc1OC |
CHEMBL12347 | c1ccc2c3c([nH]c2c1)CN(CCCCCCCc1ccncc1)CC3 |
CHEMBL1163424 | COc1cc(/C=C/C(=O)CC(O)/C=C/c2ccc(OC(=O)CC(=O)O[C@@H]3CC[C@]4(C)[C@H]5CC[C@H]6[C@@](C)(CC[C@H]7C(C)(C)[C@@H](OC)CC[C@]67C)CC5=CC[C@H]4C3(C)C)c(OC)c2)ccc1OC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@@H](OC)CC[C@]45C)CC3=CC[C@H]2C1(C)C |
CHEMBL12102 | CCCc1nc(CC)c(C(=O)N(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1 |
CHEMBL12103 | CN1CCCCCC1=O |
CHEMBL12104 | C/C=C(\NC(=O)CCCCCCCCC(=O)O)C(=O)O |
CHEMBL12105 | O=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)/C=C/c1ccccc1 |
CHEMBL12031 | C/C=C(\NC(=O)COc1ccccc1)C(=O)O |
CHEMBL12032 | C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccncc1 |
CHEMBL12124 | O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@@H]1COc2ccccc2O1 |
CHEMBL12125 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2cccc3ccccc32)CSC1.[Br-] |
CHEMBL12126 | COCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL12058 | CC(=N)Nc1nnc(-c2ccccc2-c2ccccc2)s1 |
CHEMBL12059 | CS/C(=N\CCSCc1c[nH]c2ccccc12)NC#N |
CHEMBL12144 | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CC#N)c1)C(=O)CCCC2 |
CHEMBL12080 | CN(CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O |
CHEMBL12081 | C/C=C(\NC(=O)Cc1ccccc1)C(=O)O |
CHEMBL12082 | CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O |
CHEMBL12083 | CSC(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)C(F)(F)F |
CHEMBL12084 | CN(C)CCCOc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)n(Cc2ccccc2)n1 |
CHEMBL12106 | CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1 |
CHEMBL12190 | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-n2cccc2C(=O)O)cc1 |
CHEMBL12191 | COc1cccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-].[Cl-] |
CHEMBL12192 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)c(OC)c(C)c1OC |
CHEMBL12193 | O=C1CCCCN1 |
CHEMBL12127 | CC(C)Oc1ccccc1N1CCN(C/C=C/C(=O)CN2CCCCC2=O)CC1 |
CHEMBL12128 | CN(C)C1Cc2cccc3nc(O)n(c23)C1 |
CHEMBL12216 | CCCCC[C@@H](/C=C/C1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O |
CHEMBL12217 | CN(C)CCCOc1cc(C(=O)Nc2ccc3ccccc3n2)n(Cc2ccccc2)n1 |
CHEMBL12218 | CC(C)c1ccc2c(c1)CC[C@H]1C(=O)[C@@H](O)CC[C@]21C |
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