chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11146 | Cn1c(=O)c2nc(-c3ccccc3C(=O)O)[nH]c2n(C)c1=O |
CHEMBL11147 | CC(=O)N(C)CC#CCN1CCC[C@H]1CO |
CHEMBL11236 | CC(c1ccccc1)C(CS)C(=O)NC(COCc1ccccc1)C(=O)O |
CHEMBL3310096 | CNC(=O)Cn1c(=O)c(C(=O)NCCOC)c(O)c2ncc(Cc3ccc(F)cc3)cc21 |
CHEMBL11168 | Cc1cc(-n2ccc(=O)[nH]c2=O)cc(Cl)c1S(=O)(=O)c1ccc(Cl)cc1 |
CHEMBL11169 | CC(=O)N(C)CC#CCN1CCC(OS(=O)(=O)c2ccc(C)cc2)C1 |
CHEMBL11255 | Clc1ccc(OCCc2ccccc2)c(CCN2CCCC2)c1.O=C(O)C(=O)O |
CHEMBL11256 | O=c1cnn(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11257 | CC(C)C(N)C(=O)O |
CHEMBL11186 | COCCOCc1ccc2ccccc2c1/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O |
CHEMBL11187 | Nc1nc(N)c2nc(CCOc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 |
CHEMBL11188 | O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 |
CHEMBL11189 | CC(C(c1ccccc1)c1ccccc1)N(CCO)CCO |
CHEMBL4559971 | Cc1ccc(C2CCCCN2)o1 |
CHEMBL4559972 | CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O |
CHEMBL262031 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C |
CHEMBL11216 | O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCc1ccccc1 |
CHEMBL11217 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL1163361 | Cc1ccc(C2C=CCCC2)c(O)c1O |
CHEMBL11218 | O=C1/C(=N/c2ccc(O)cc2)C(Cl)=C(O)c2cccnc21 |
CHEMBL11220 | Cn1c(=O)c2nc(-c3cccc(F)c3)[nH]c2n(C)c1=O |
CHEMBL10945 | COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)N2CCOCC2)CC1 |
CHEMBL10946 | NCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
CHEMBL11238 | COCCOCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)NC(C)C |
CHEMBL11239 | Cc1cc(C)cc(-n2ccc(=O)[nH]c2=O)c1 |
CHEMBL495 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O |
CHEMBL11240 | Cn1c(=O)c2nc(-c3ccccc3[N+](=O)[O-])[nH]c2n(C)c1=O |
CHEMBL10966 | O=C(O)CCC/C=C/C[C@@H]1[C@@H](COCc2ccccc2)C2CC1(c1ccccc1)CO2 |
CHEMBL11258 | CCCCOc1nc(C(Cl)(Cl)Cl)c(Cl)c(OCCCC)c1Cl |
CHEMBL11259 | COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC |
CHEMBL11260 | Cn1c(C(=O)NCCC#N)ccc1[N+](=O)[O-] |
CHEMBL11261 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL11262 | CCCN(CCC)CC1COc2cccc(OC)c2C1 |
CHEMBL10988 | CC(C)NCC(O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1 |
CHEMBL10989 | C[C@]1(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)CCC(=O)NC1=O |
CHEMBL3310174 | COc1cc(-n2nnc3c(sc4ccccc43)c2=O)cc(OC)c1OC |
CHEMBL4559988 | O=C(O)CCCSc1nnc(-c2cc(C3CC3)ccc2Cl)o1 |
CHEMBL4559989 | Cn1nc(-c2ccccc2)cc1C1COC2(CCCCCC2)O1 |
CHEMBL11568 | COC(=O)C1Cc2c([nH]c3ccc(O)cc23)CN1 |
CHEMBL11569 | COCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11571 | O=C(O)COc1cccc2c1CCCC2CCCCOC(c1ccccc1)c1ccccc1 |
CHEMBL11572 | CN(c1ccc(N2CCOCC2)nn1)n1cccc1 |
CHEMBL11573 | CCN1CCCN(CC)C1=O |
CHEMBL10948 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(N(C)C)cc2)cc1 |
CHEMBL10949 | CN(C)CC1C(=O)c2ccccc2OC1c1ccccc1 |
CHEMBL11029 | NS(=O)(=O)Oc1ccc2c(c1)CCCC2=O |
CHEMBL11030 | NS(=O)(=O)Oc1ccc2c(c1)CCC=C2 |
CHEMBL4560004 | CC(C)c1ccc2c(c1)/C(=N/NC(=S)NCCc1ccccc1)C(=O)N2 |
CHEMBL4560005 | CC(=O)Nc1cccc(-c2ccc3ncc(-c4ccc(CO)cc4)n3n2)c1 |
CHEMBL4560006 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCC2CCCCC21)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1 |
CHEMBL10967 | O=C(/C=C/C=C/c1ccccc1)C1=C(O)CNC1=O |
CHEMBL10968 | CNC(C)Cc1cc(OC)c(I)cc1OC |
CHEMBL10970 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccccc3F)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL11053 | NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 |
CHEMBL10990 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(C)cc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL10991 | C=C1C(=O)c2ccccc2OC1c1ccc(Cl)cc1Cl |
CHEMBL11079 | CC(=O)N(C)CC#CCN1CCC[C@@H]1CF |
CHEMBL3310226 | Cc1nc(NC(=O)CCCCl)c(C)c(C)c1O |
CHEMBL3310227 | Cc1nc(NC(=O)CC(C)C)c(C)c(C)c1O |
CHEMBL11006 | COc1cc(CC(C)NCC#N)c(OC)cc1I |
CHEMBL11097 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC |
CHEMBL11098 | CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL3310234 | Cc1nc(NC(=O)c2ccccc2)c(C)c(C)c1O |
CHEMBL11031 | C=C1C(=O)c2ccccc2OC1(C)C |
CHEMBL11032 | CC(C)C(NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL11033 | Cn1c(=O)c2nc(-c3cccc(N)c3)[nH]c2n(C)c1=O |
CHEMBL11123 | CC/C(=C(\Cc1ccccc1)c1ccccc1)c1ccc(OCN(CC)CC)cc1 |
CHEMBL11124 | NS(=O)(=O)Oc1ccc2c(c1)CCC2=O |
CHEMBL11054 | Cn1c(=O)c2nc(-c3cccc(O)c3)[nH]c2n(C)c1=O |
CHEMBL11055 | COc1ccnc2c1CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1 |
CHEMBL11058 | CCN(CC)CCNC(=O)c1cc(Cl)ccc1NC(=O)COc1ccc(F)cc1 |
CHEMBL11148 | CC(=O)NCCC1CCCc2cc3c(cc21)OCCO3 |
CHEMBL11080 | COc1ccc(CCNCC(O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC |
CHEMBL11081 | CC(=O)N(C)CC#CCN1CCCC1 |
CHEMBL11082 | COc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL1163357 | Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1 |
CHEMBL11170 | C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21 |
CHEMBL11106 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c3c(c2)OCO3)cc1 |
CHEMBL11199 | CC/C(=C(\Cc1ccccc1)c1ccccc1)c1ccc(OCN(C)C)cc1 |
CHEMBL11200 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCC(C)C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL11201 | CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)CC1CCCCC1 |
CHEMBL11203 | CN(C)CC1(C)C(=O)c2ccccc2OC1c1ccccc1 |
CHEMBL11204 | CCCCCCCN(CCCCCSc1nc(-c2ccccn2)c(-c2ccccn2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11125 | CC(C)NCC(O)COc1ccc(Cc2nc(Br)c[nH]2)cc1 |
CHEMBL11127 | CCc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 |
CHEMBL11129 | C=C1C(=O)c2ccc(OC)cc2OC1c1ccc(Cl)cc1 |
CHEMBL11221 | N#Cc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1 |
CHEMBL11222 | CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(O)ccnc32)CC1 |
CHEMBL11149 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1 |
CHEMBL11150 | C[C@@]1(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)CCC(=O)NC1=O |
CHEMBL11151 | CC1CCCCC1NS(=O)(=O)[O-].[Na+] |
CHEMBL11153 | Cc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1 |
CHEMBL1163362 | COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(F)c3)C[C@H]1C=N2 |
CHEMBL11241 | COc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl |
CHEMBL11171 | CC(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1 |
CHEMBL11172 | CCCCCCC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL11173 | CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCC(=O)OCC)cc3)[nH]c2n(CCC)c1=O |
CHEMBL11174 | O=C1OC(O)(c2ccc(C(=O)O)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2 |
CHEMBL3310228 | Cc1nc(NC(=O)C(C)C)c(C)c(C)c1O |
CHEMBL3310229 | Cc1nc(NC(=O)C(C)(C)C)c(C)c(C)c1O |
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