chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13985 | CC(=O)NCCc1cccc2ccc(OCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12 |
CHEMBL13986 | CCCCC1=NS(=O)(=O)c2ccccc2N1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
CHEMBL13987 | Cc1ccc2c(c1)N(C)CC(C1=NCCN1)O2 |
CHEMBL14081 | CC(=O)Nc1cc2c(c(N3CCCCC3)c1C(N)=O)C[C@H](O)C(C)(C)O2 |
CHEMBL14082 | CCOC(=O)C1(CCCc2ccc(Cl)cc2)CO1 |
CHEMBL13908 | COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |
CHEMBL13909 | COCCN(CCOC)c1nn2c(-c3cccc(Cl)c3)nnc2c2ccccc12 |
CHEMBL541 | O=C(O)c1ccccc1 |
CHEMBL13917 | CCCc1ccccc1OCC1=NCCN1 |
CHEMBL13938 | CN1CC(C)(C2=NCCN2)Oc2ccccc21 |
CHEMBL13939 | CC(C)NCC(O)COc1ccc(/C=C/CO)cc1 |
CHEMBL13940 | CCCN1CC(C2=NCCN2)Oc2ccccc21 |
CHEMBL13941 | CC(C)(C)c1cc(C(=O)c2ccc(F)cc2)cc2c1OCC2(C)C |
CHEMBL13942 | COCCN(CCOC)c1nn2c(-c3ccc(Cl)cc3)nnc2c2ccccc12 |
CHEMBL14032 | Cc1nc(O)nc(O)c1/C=C/C(=O)N(C)C |
CHEMBL14064 | CC(C)C(NC(=O)Cn1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL4543261 | CNC(=O)NC(=O)CCN1CCN(S(C)(=O)=O)CC1 |
CHEMBL14155 | Cc1ccc(Cl)c(Cl)c1NC1=NCCN1 |
CHEMBL14156 | COC(=O)Cc1nccc2c1[nH]c1ccccc12 |
CHEMBL14157 | CSc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C |
CHEMBL14158 | CC(=O)c1cccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 |
CHEMBL14084 | CC(=O)N[C@@H](CO)C(=O)N(C)[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)CC(C)C |
CHEMBL14085 | CCCCCCO |
CHEMBL14176 | CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL4543273 | C=C(C)CN1CCC(NC(=O)NC2CC2)CC1 |
CHEMBL4543274 | CCN(C(=O)CCn1c(N2CCC(C(C)(C)C)CC2)nc2ccccc21)C1CCCCC1 |
CHEMBL13918 | c1ccc2c(c1)NCC(C1=NCCN1)O2 |
CHEMBL14005 | CCCCNCc1ccc(Br)cc1.Cl |
CHEMBL14006 | COCCN(CCOC)c1nn2c(-c3ccc(F)cc3)nnc2c2ccccc12 |
CHEMBL14007 | CCCNCc1cccc(C#N)c1.Cl |
CHEMBL14009 | CCCCNCc1cc(Cl)cc([N+](=O)[O-])c1.Cl |
CHEMBL14010 | COc1cccc2c1C1CCN(CCCCN3C(=O)c4ccccc4S3(=O)=O)CC1C2 |
CHEMBL14011 | CCNCc1cccc(I)c1.Cl |
CHEMBL14013 | CCNCc1ccccc1.Cl |
CHEMBL14033 | CC1CCC(=NNc2cccnc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14034 | CC1CCC(=NNc2ccccn2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14035 | Cc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C |
CHEMBL14129 | CCCCN(C)C(=O)CCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1 |
CHEMBL14242 | CN1CC(C2=NCCN2)Oc2ccc(F)cc21 |
CHEMBL539 | CC(=O)O |
CHEMBL4543307 | NCc1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1 |
CHEMBL4543308 | CC(C)c1ccc(N(Cc2cc(F)cc(F)c2)S(=O)(=O)c2cccn3cnnc23)cc1 |
CHEMBL4543309 | CCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O |
CHEMBL14243 | Nc1ncnc(Nc2cccc(Cl)c2)n1 |
CHEMBL14245 | CCCCO |
CHEMBL14246 | COc1cc(Br)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14263 | CC(=O)N[C@@H](CCCCN)C(=O)N(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CC(=O)O)C(N)=O |
CHEMBL14264 | CC(=O)Nc1c([N+](=O)[O-])cc2c(c1N1CCCCC1)C[C@H](O)C(C)(C)O2 |
CHEMBL13984 | CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O |
CHEMBL542 | Nc1ccc(C(=O)O)cc1 |
CHEMBL14104 | C1CCN(CC[Se]CCN2CCCCC2)CC1 |
CHEMBL14105 | CN(C)c1nn2c(-c3ccccc3)nnc2c2ccccc12 |
CHEMBL14106 | NC(=O)c1cn(C(CO)c2ccccc2)cn1 |
CHEMBL14107 | C=CCc1ccccc1OCC1=NCCN1 |
CHEMBL14108 | Cn1c2c(c3ccccc31)C(C)(c1ccc(OCC(=O)O)cc1)c1cc(C(=O)O)sc1C2=O |
CHEMBL14109 | CN1CN(C)c2nc3n(Cc4ccccc4)c(O)c(CCO)c(=O)n3c2C1=O |
CHEMBL14130 | O=[N+]([O-])c1ccc(O)cc1 |
CHEMBL14131 | CC(C)N(CC[Se]CCN(C(C)C)C(C)C)C(C)C |
CHEMBL14132 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL14134 | CS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(N)=O |
CHEMBL14247 | CC(C)(N)CCC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O |
CHEMBL14248 | c1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1 |
CHEMBL13967 | CCNC(=O)/C(C(=O)OCC)=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C |
CHEMBL13968 | CCCCN |
CHEMBL13969 | CCOC(=O)C1(CCCc2cccc(C(F)(F)F)c2)CO1 |
CHEMBL13487 | CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)S1.[Cl-] |
CHEMBL13488 | O=C(NC1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)NC12CC3CC(CC(C3)C1)C2 |
CHEMBL13489 | CCCCC/C=C(/c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 |
CHEMBL13490 | CCCCCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 |
CHEMBL14207 | COC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1 |
CHEMBL14208 | CC(C)Oc1ccccc1OC(C)C1=NCCN1 |
CHEMBL14209 | O=C1CC2(CCCC2)CC(=O)N1CCN1CCc2ccccc2C1 |
CHEMBL14210 | c1ccc(CCC2=NCCN2)cc1 |
CHEMBL14211 | C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCc1ccccc1 |
CHEMBL14222 | CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL14223 | CC(C)C(NC(=O)Cn1cccc(N)c1=O)C(=O)C(F)(F)F |
CHEMBL14224 | COc1cccc2c1C1CCN(CCCCN3C(=O)C4C5C=CC(C6C=CC65)C4C3=O)CC1C2 |
CHEMBL13943 | COc1ccc(/C=C/CO)cc1OCC(O)CNC(C)C |
CHEMBL13945 | CC1(C)C=C(C(=O)NCC2CC2)c2cc([N+](=O)[O-])ccc2O1 |
CHEMBL13946 | CCCCCNCc1cccc(C#N)c1.Cl |
CHEMBL13970 | O=C([O-])C1(CCCc2ccc(Cl)cc2)CO1.[Na+] |
CHEMBL13972 | N#Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 |
CHEMBL14065 | Cc1ccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1C |
CHEMBL14066 | CC(C)=CCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C |
CHEMBL13593 | CCS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(=O)NC |
CHEMBL13594 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](CCCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl |
CHEMBL13595 | CC(C)N1C(=O)NC(c2ccccc2)c2cc3c(cc21)OCO3 |
CHEMBL13596 | CC(C)N1C(S)=NC(c2cccc(F)c2)c2cc3c(cc21)OCO3 |
CHEMBL13597 | CSc1ccc2ccc3nc(C(=O)O)cn3c2c1 |
CHEMBL13599 | CC(C)N1C(=O)NC(c2cccc(F)c2)c2cc3c(cc21)OCO3 |
CHEMBL13600 | C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O |
CHEMBL13919 | CCCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C |
CHEMBL13920 | C#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13921 | CCCSC1=Nc2ccccc2S(=O)(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL13922 | O[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O |
CHEMBL13923 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(N)c1=O)C(=O)C(F)(F)F |
CHEMBL13948 | CC(=O)O.CCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL14039 | NS(=O)(=O)c1cccc(NSC(=S)N2CCOCC2)c1 |
CHEMBL14040 | CN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 |
CHEMBL14041 | Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c1 |
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