chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL26217 | CCCCc1nc2ccc(NCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL26218 | CCn1c(=O)sn(C)c1=O |
CHEMBL26219 | CCOC(=O)c1c(C)cc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2c1C |
CHEMBL26220 | Nc1ncnc2c1ncn2CCO[N+](=O)[O-] |
CHEMBL26221 | O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1 |
CHEMBL26493 | CNC(=O)c1cc2cc(OC)c(OC)cc2c(-c2cc(OC)c(OC)c(OC)c2)c1C(=O)OC |
CHEMBL25162 | Cc1ccc(C(c2cc(C)ns2)N2CCN(C)CC2)c(C)c1 |
CHEMBL25163 | CNC1=Nc2ccccc2CN1 |
CHEMBL25164 | C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 |
CHEMBL25165 | CCOC(=O)c1cnc2n(c1=O)CCCC/C2=N\Nc1ccccc1 |
CHEMBL26495 | c1ccc(C2(c3ccccc3)Sc3ccccc3-n3cccc32)cc1 |
CHEMBL26496 | CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O |
CHEMBL26497 | O=C(O)CNC1CCC2(CC1)CCN(c1ccncc1)CC2 |
CHEMBL25169 | Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(N)=O)c1 |
CHEMBL3309265 | COC1Cc2ccncc2C2(CCN(CC3CCCCC3)CC2)O1 |
CHEMBL26413 | CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O |
CHEMBL26414 | COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/N=C(\S)Nc3ccccc3)c(C(=O)O)c1O)CC2 |
CHEMBL26415 | Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl |
CHEMBL26498 | CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2C)N2C1=N[C@@H]1CCC[C@@H]12 |
CHEMBL26416 | C=C(c1ccccc1OCCOc1ccccc1)n1ccnc1 |
CHEMBL26417 | CCC1(CC)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |
CHEMBL26418 | C=CCNCC(O)CON |
CHEMBL26419 | O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Cl |
CHEMBL3309856 | O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@H](NC1=O)C(=O)N2)NO |
CHEMBL4435785 | Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)CCc4ccccc4)C23)c1 |
CHEMBL4435786 | CC(=O)NCCCC[C@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C |
CHEMBL4435787 | C/C(=C/C=C/C=C/C(C)C(=O)O)NC(=O)CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC(=O)C(CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
CHEMBL4435788 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21 |
CHEMBL4435789 | Cc1ccc(=O)n([C@@H](C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1 |
CHEMBL4435790 | COc1ccc(-c2coc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC |
CHEMBL4435791 | Nc1nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2s1 |
CHEMBL4435792 | CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC)ccc3c2)CC1 |
CHEMBL26244 | CN(CCOc1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccncc1 |
CHEMBL26336 | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(C(F)(F)F)c1)c1ccccc1 |
CHEMBL26245 | CN(C)c1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 |
CHEMBL26246 | CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O |
CHEMBL26247 | Cl[P@@]1(N2CCCC2)=NP(N2CC2)(N2CC2)=N[P@@](Cl)(N2CCCC2)=N1 |
CHEMBL26248 | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C/C=C/[C@@H](N)CC(C)C)C(C)C |
CHEMBL26249 | C=C(c1cc(Cl)ccc1OCCC(C)C)n1cncn1 |
CHEMBL26168 | CC(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O |
CHEMBL26169 | CC(CCC(N)=O)C(=O)N1c2ccccc2CC1C(=O)O |
CHEMBL26170 | CN(C)CCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 |
CHEMBL26250 | C=C(c1ccccc1OC(C)c1ccccc1)n1ccnc1 |
CHEMBL26251 | O=C(C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1)NCc1ccncc1 |
CHEMBL26174 | Cc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3C(=O)O)cc2c1 |
CHEMBL26175 | Cc1[nH]c2ccccc2c1CCNCC(O)c1cccc(Cl)c1 |
CHEMBL26255 | N[C@@H](CS)CNc1ccc(Oc2ccccc2)cc1 |
CHEMBL26258 | O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Br |
CHEMBL26259 | COc1ccc2cnccc2c1Br |
CHEMBL26176 | CCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C |
CHEMBL1163523 | O=Cc1cn(-c2ccc(O)cc2)nc1-c1cccc(O)c1 |
CHEMBL26178 | Nc1ncc2ncn(CC3(CO)CC3CO)c2n1 |
CHEMBL26179 | CCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
CHEMBL26180 | CC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)P(=O)(O)O |
CHEMBL26182 | COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O |
CHEMBL26183 | COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12 |
CHEMBL26186 | O=C(Nc1cccc(F)c1)n1ccnc1 |
CHEMBL26187 | Cc1ccc(O)cc1C(C)(C)C(C)(C)c1cc(O)ccc1C |
CHEMBL26188 | COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1 |
CHEMBL26189 | O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1 |
CHEMBL26190 | C=C(c1ccccc1OCc1ccsc1Cl)n1ccnc1 |
CHEMBL26191 | C=C(C)n1ccnc1 |
CHEMBL26192 | Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4ccc(C(=O)c5ccc(S(N)(=O)=O)cc5)n4C)c3Cl)c2n1 |
CHEMBL26097 | C=C(c1cc(Cl)ccc1OCc1ccsc1Cl)n1ccnc1 |
CHEMBL26098 | CCCCCCCCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1 |
CHEMBL26099 | CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O |
CHEMBL26100 | CCCCc1oc2ccccc2c1Cc1ccc2c(Br)c(OCn3cnnn3)ccc2c1 |
CHEMBL26101 | CCn1sc(=O)n(CC)c1=S |
CHEMBL26193 | FC(F)(F)c1cc(CO[C@H]2CCCO[C@H]2c2ccccc2)cc(C(F)(F)F)c1 |
CHEMBL26018 | CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1 |
CHEMBL26019 | COc1ccc(CCN)cc1OC |
CHEMBL26020 | O=c1cnn(-c2ccc(Sc3ccc(Br)cc3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL26102 | CCN1C(=O)c2c(nc(C(=O)NC)n2Cc2ccc(OC)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12 |
CHEMBL26025 | Cc1cccc(NC(=O)Nc2ccc3nnccc3c2)c1 |
CHEMBL26026 | C=CCN(C)Cc1ccccc1 |
CHEMBL26028 | CC1(C)O[C@@H]2[C@@H](CC[C@@]3(COS(N)(=O)=O)CCC[C@@H]23)O1 |
CHEMBL26108 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF |
CHEMBL26109 | CCN1CCCC1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC |
CHEMBL26115 | COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1 |
CHEMBL4435439 | Nc1nonc1/C(=N/O)NC1Cc2cc(F)ccc21 |
CHEMBL4435440 | COCOc1cc(O)c(C(C)=O)c(OCOC)c1 |
CHEMBL4435441 | N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)c1 |
CHEMBL26116 | NCCc1c[nH]c(-c2cccc(Br)c2)n1 |
CHEMBL26118 | C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21 |
CHEMBL26209 | Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCCC1 |
CHEMBL26210 | C=C(c1ccccc1NCc1ccc(Cl)cc1)n1ccnc1 |
CHEMBL26211 | Cc1cc2c(cc1Cl)N(C(=O)CN1CCN(c3ncccn3)CC1)c1ccccc1N(C)S2(=O)=O |
CHEMBL26119 | CC(C)n1c(=O)n(C)c(=O)c2[nH]cnc21 |
CHEMBL26120 | Cc1nn(C2CCN(Cc3cccc(C#N)c3)CC2)cc1-c1ccccc1 |
CHEMBL26121 | CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(Cl)cc4)c3c2C)cc1 |
CHEMBL26122 | CC(C)(CNC(=O)Cc1ccccc1)NCC(O)COc1ccccc1 |
CHEMBL26124 | O=P(O)(O)C(O)C1CCCCC1 |
CHEMBL26125 | CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)Cc4cc(F)cc(F)c4)cc3oc2=O)cc1 |
CHEMBL3547915 | Cc1cc(C)nc(N2CC=C[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)n1 |
CHEMBL3547916 | C[C@H]1CN2C[C@H](O)CC2CN1Cc1ccc2nccnc2c1 |
CHEMBL25166 | CN1CCN(C(c2ccccc2)c2ccccn2)CC1 |
CHEMBL25168 | CC[C@H](c1ccc(O)cc1)[C@@H](C)c1ccc(O)cc1 |
CHEMBL25248 | O=C1c2ccccc2C(=O)C1(Sc1ccccc1)c1ccccc1 |
CHEMBL25249 | CC(C)[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)O |
CHEMBL25250 | c1ccc(C2NCCS2)cc1 |
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