chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4435153 | O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 |
CHEMBL4435154 | CC1(C)CN(c2ccc3nc(-c4ccccc4)c(-c4ccncc4)n3n2)CCN1 |
CHEMBL4435155 | N#Cc1cccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c1 |
CHEMBL4435156 | NCCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1 |
CHEMBL21887 | CCCc1c(OCCCCc2nnn(CCCCc3nnn[nH]3)n2)ccc(C(C)=O)c1O |
CHEMBL21888 | CCOC(=O)c1cccc(-c2nccc3nc(N)nn23)c1 |
CHEMBL21974 | CN(CCC(O)c1ccccc1)Cc1cccc2ccccc12 |
CHEMBL21975 | O=C(O)c1cc(O)c2ccc(F)cc2n1 |
CHEMBL21722 | CC(C)(C)[C@H]1CC[C@@H](N2CCC(c3ccccc3)CC2)[C@H](O)C1 |
CHEMBL21723 | CCC(=O)N(c1ccccc1Cl)C1CCCC1N(C)C |
CHEMBL21724 | Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4cc5c(c(OCCN(C)C)c4)OCC5)cc3)c(C)c2)no1 |
CHEMBL642 | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 |
CHEMBL21652 | CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cc(C)cc(C)c3)C3CCN(Cc4ccccc4)CC3)cc21 |
CHEMBL21588 | CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N1CCCCC1 |
CHEMBL21589 | CCOC(=O)N1CCN(C(c2ccc(C(C)C)cc2)c2cc(C)ns2)CC1 |
CHEMBL21668 | CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CF |
CHEMBL21669 | CCOC(=O)Cn1nc(-c2nc3ccccc3o2)oc1=O |
CHEMBL21670 | CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCCN(Cc4ccccc4)C3)cc21 |
CHEMBL21954 | CC(C)(C)/N=C(\Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NS(=O)(=O)c1ccccc1 |
CHEMBL22037 | CCCCOc1ccccc1C(c1cc(C)ns1)N1CCN(C)CC1 |
CHEMBL22038 | CCCCCCCC/C=C/CCCCCCCC1CCC(COP(=O)([O-])O)C1.[Na+] |
CHEMBL22039 | Cc1nc(N)nc(N)c1-c1cccc(Cl)c1 |
CHEMBL22518 | CCC(=O)C1C(c2ccc(-c3ccccc3)cc2)CC2CCC1N2C |
CHEMBL22239 | Cc1cc(Br)c2c(O)cc(C(=O)O)nc2c1 |
CHEMBL22240 | Cn1c(-c2nnc(O)o2)nc2ccccc21 |
CHEMBL22241 | Nc1nc2c(cnn2CCCc2ccc([N+](=O)[O-])cc2)c2nc(-c3ccco3)nn12 |
CHEMBL3310079 | CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC(C)(C)C)c1=O |
CHEMBL21913 | CN(C/C=C/C(=O)OCc1ccccc1)Cc1cccc2ccccc12 |
CHEMBL21996 | CCCCSc1cccc(N2CCNCC2)n1 |
CHEMBL21997 | CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)C3)cc21 |
CHEMBL22000 | O=[N+]([O-])c1ccc(C(c2ccccc2)n2ccnc2)cc1 |
CHEMBL3310150 | Nc1nc2c3c(NCCO)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL22017 | Cc1ccc(-c2cc(OCCN(C)C)c3ccccc3n2)cc1 |
CHEMBL22018 | CCC(=O)N(c1ccc(C)c(Cl)c1)C1CCCC1N(C)C |
CHEMBL22019 | N/N=C(\NN)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL22020 | CN(C)CCCCNc1cc(-c2ccc(N3CCCCC3)cc2)nc2ccccc12 |
CHEMBL22021 | CCCCc1nn(CC)c(C(=O)O)c1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1 |
CHEMBL22040 | COc1ccc(C(C(Cc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)n2ccnc2)cc1 |
CHEMBL22041 | Cc1cn(C2CC3NP(=O)(N(CCCl)CCCl)NCC3O2)c(=O)[nH]c1=O |
CHEMBL22125 | CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCO3)cc1 |
CHEMBL22126 | CC1(C)SC2C(NC(=O)NC3CC3c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] |
CHEMBL22127 | CCCn1c(SC)nc2c(C)cccc21 |
CHEMBL22244 | O=C(O)CCc1ccccc1C[C@@H]1CCC[C@@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1 |
CHEMBL22333 | CCCc1cc(O)c(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL22336 | O=C1c2ccccc2S(=O)(=O)c2cc(-c3nn[nH]n3)ccc21 |
CHEMBL22337 | COc1ccc2cc(C(C)C(=O)NC(CC(C)C)C(=O)O)ccc2c1 |
CHEMBL22001 | CCCCc1nn(CC)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL22083 | O=C(O)C(=O)Nc1cc(Cl)cc(Cl)c1 |
CHEMBL22084 | N#C/C(=C\c1ccccc1OCCN1CCCCCC1)c1noc2ccccc12 |
CHEMBL22085 | CCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C |
CHEMBL22086 | Cc1ccc(-c2cc(NCCCN(C)C)c3ccccc3n2)cc1 |
CHEMBL22105 | CC(=O)N1CCc2ccc(N(C(=O)CCc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21 |
CHEMBL22106 | CC[C@](OC)(c1cc(F)cc(OCc2ccc3ccccc3c2)c1)c1nccs1 |
CHEMBL4435289 | COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(O)c1CC=C(C)C |
CHEMBL4435290 | CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C... |
CHEMBL4435291 | c1ccc(COc2cccc3c2CC2c4cc5c(cc4CCN2C3)OCO5)cc1 |
CHEMBL22107 | CN(C)C1CCCC1N(C=O)c1ccccc1 |
CHEMBL22108 | CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1 |
CHEMBL22109 | CNc1nc2ccnc(-c3cccc(C(F)(F)F)c3)n2n1 |
CHEMBL22128 | CN(C/C=C/c1ccccc1)Cc1ccccc1 |
CHEMBL22129 | CCc1nc(N)nc(N)c1-c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 |
CHEMBL21867 | CCCC1CCCCN1 |
CHEMBL21869 | O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O |
CHEMBL22338 | CCc1cc(Br)cc2nc(C(=O)O)cc(O)c12 |
CHEMBL22417 | O=C(N[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1C(=O)O)c1ccc2ccccc2c1 |
CHEMBL22418 | O=C(O)CCc1ccccc1CC1=C(c2nc(C(=O)NCCc3ccc(Cl)cc3)co2)CCCC1 |
CHEMBL22419 | C/N=C(\S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)NC(CC(C)C)C(=O)NCc1ccccc1 |
CHEMBL22420 | CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNS(=O)(=O)c1ccc(C)cc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 |
CHEMBL4435013 | COc1ccc(C(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] |
CHEMBL4435014 | O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC[C@H]3CCCN3C2)CC1 |
CHEMBL4435015 | c1ccc2c(c1)ccn2-c1ncnc2ccc(-c3ccc4[nH]ccc4c3)cc12 |
CHEMBL22421 | CCOCCOCCOP(=O)(N1CC1)N1CC1 |
CHEMBL22422 | CCOC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+] |
CHEMBL22087 | Cc1cccc(-c2cc(NCCCN(C)C)c3ccccc3n2)c1 |
CHEMBL22172 | O=C(Nc1cc(-c2nc(-c3ccco3)no2)ccc1Cl)Oc1ccccc1 |
CHEMBL22174 | C=CC(=O)N(c1ccc2c(c1)N(C(C)=O)CC2)C1CCN(Cc2ccccc2)CC1 |
CHEMBL22175 | C/C=C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC |
CHEMBL22176 | CCc1nc(-c2ccc(N=C=S)cc2)no1 |
CHEMBL22177 | CCC(=O)N(c1ccc(Cl)c(C)c1)C1CCCC1N(C)C |
CHEMBL22196 | Cc1c(-c2ccc(C(C)C)cc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F |
CHEMBL22197 | O=C(O)C(=O)/C=C(\O)c1cccc(Br)c1 |
CHEMBL22198 | O=C(O)C1CCc2cc(F)ccc2N1C(=O)CCS |
CHEMBL22200 | CCOC(=O)COc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 |
CHEMBL22201 | COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(C)C(=O)C2 |
CHEMBL21870 | CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N(c1ccccc1)c1ccccc1 |
CHEMBL21871 | Cc1cc2nc(N)nn2c(-c2ccc(C(F)(F)F)cc2)n1 |
CHEMBL21872 | CC[C@]12O[C@H]1Cc1c(O)c3c(c(O)c1[C@H]2C(=O)OC)C(=O)c1cccc(O)c1C3=O |
CHEMBL21956 | CCCCCCCc1ccnc(N2CCNCC2)c1 |
CHEMBL3310033 | CC(=O)Cc1cc2c(c(O)c1C(=O)O)-c1cc3c(c(O)c1CC2)C(=O)c1c(O)cc(O)cc1[C@H]3[C@H]1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)CCc2cc(CC(C)=O)c(C(=O)O)c(O)c2-1 |
CHEMBL4435042 | C#Cc1cccc(NCc2cc(C#N)ccc2O)c1 |
CHEMBL4435043 | CCCc1nc2c(F)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
CHEMBL4435044 | O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1 |
CHEMBL4435045 | C=CC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(N)c3)OCOC2=CC1=O |
CHEMBL4435046 | CCN(CC)CCCNc1ncc(C)c2[nH]c3ccc4cc(O)ccc4c3c12 |
CHEMBL4435047 | CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nn2c(C(=O)NC3CC3)cnc12 |
CHEMBL4435048 | N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCOC1 |
CHEMBL4435049 | COc1ccccc1C1CC(c2ccc3ccccc3c2O)=NN1C(=S)Nc1ccccc1 |
CHEMBL4435050 | O=C(c1c(O)cc(O)cc1Nc1ccnn1CC1CCCCC1)N1Cc2ccccc2C1 |
CHEMBL4435051 | CCOC(=O)Nc1[nH]c2ccc(Br)cc2c1C(C)(O)C(F)(F)F |
CHEMBL22423 | Cn1nc(-c2c(Cl)cccc2Cl)n(C)c1=S |
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