chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10424 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4ccc(Cl)cc4)cc3c2O)cc1 |
CHEMBL10425 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ncoc2c1 |
CHEMBL10031 | O=C(NC1(c2ccccc2)CCCC1)c1cc(-c2ccccc2)nc2ccccc12 |
CHEMBL10032 | CCN(c1nc(C)cc(-c2cccc(-c3ccccc3)c2)n1)c1ccc(C(C)C)cc1Br |
CHEMBL10033 | CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)C42OO3 |
CHEMBL10034 | CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 |
CHEMBL10115 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(O)oc2c1 |
CHEMBL10057 | CCCN(CC)CC(C(=O)Nc1ccc(OC)cc1C)N(CC)CCC |
CHEMBL10134 | CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1 |
CHEMBL10135 | Cc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCn4cnnn4)cc3)C2=O)cc1 |
CHEMBL3310018 | COc1ccc(C(=O)N2N=C(c3cc(Br)ccc3O)C[C@H]2c2ccc(C)cc2)cc1 |
CHEMBL10152 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)C=CS2(=O)=O |
CHEMBL10153 | c1cc(-c2cncc(O[C@@H]3CCNC3)c2)ccn1 |
CHEMBL9921 | CCCCc1ccccc1N1CCNCC1 |
CHEMBL9922 | O=C(NCCCO)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F |
CHEMBL10093 | CCCCCCCOc1ccc(CCC(N)(CO)C(C)C)cc1 |
CHEMBL10094 | CC1(C)Cc2cc(C(=O)c3ccccc3)ccc2OC1=O |
CHEMBL10095 | O=C1CCc2cc(C(=O)c3ccccc3)ccc2O1 |
CHEMBL10096 | Cc1cc([C@@H]2CCCN2)on1 |
CHEMBL10097 | O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1 |
CHEMBL10176 | CC(C=O)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C |
CHEMBL10116 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)C(c3ccccc3)NC2=O)cc1 |
CHEMBL10117 | COc1cc2nc(Nc3ccccc3I)oc(=O)c2cc1OC |
CHEMBL10118 | C[C@@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O |
CHEMBL10119 | COc1cc2c(cc1OC)C(COCCN1CCN(C)CC1)OCCC2 |
CHEMBL10136 | O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc(OCc3ccccc3)ccc2n1-c1ccc2c(c1)OCO2 |
CHEMBL10137 | COc1ccc2c(c1)OC(c1ccccc1)/C(=C\c1ccncc1)C2=O |
CHEMBL10213 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Cl)cc3)C2=O)cc1 |
CHEMBL10214 | C=C(C)[C@@H]1CC[C@]2(C(=O)N(C)CCCCCCCCCCC(=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 |
CHEMBL10215 | COc1ccc(CCCc2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL9923 | CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1 |
CHEMBL9924 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nccnc2c1 |
CHEMBL9997 | CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2 |
CHEMBL9998 | COc1ccc(Sc2ccc(C3=NCCN3)cc2)cc1 |
CHEMBL9999 | COc1ccc(Sc2ccc(CC3=NCCN3)cc2)cc1 |
CHEMBL10177 | CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCO)C3CCC12 |
CHEMBL10178 | C=C[C@]1(CO)CC2C3Cc4ccc(OC)c5c4C2(CCN3C)C(O5)[C@@H]1O |
CHEMBL10180 | Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1 |
CHEMBL9938 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2cccnc2c1 |
CHEMBL10192 | Cc1ccc(S(=O)(=O)N[C@@H]2C3CC(c4ccc(-c5ccccc5)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 |
CHEMBL10193 | COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)O |
CHEMBL10194 | CSc1cccc(N2CCN(CCCON3C(=O)c4ccccc4C3=O)CC2)c1 |
CHEMBL10195 | CCOC(=O)c1[nH]cc2nc3ccc(O)cc3c-2c1COC |
CHEMBL9959 | COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 |
CHEMBL10216 | CN(CCc1ccc2c(c1)OCO2)CC1CCCc2c(NS(C)(=O)=O)cccc21 |
CHEMBL10217 | C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](C(=O)OCCC(=O)[O-])O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4.[Na+] |
CHEMBL9975 | CCN(c1nc(C)cc(-c2cccc(C(F)(F)F)c2)n1)c1ccc(C(C)C)cc1Br |
CHEMBL9976 | CC1C(=O)Oc2ccc(C(=O)c3ccccc3)cc21 |
CHEMBL3310019 | Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2cccs2)cc1 |
CHEMBL10000 | O=c1oc(Nc2ccc(I)cc2)nc2ccccc12 |
CHEMBL10001 | COP(=O)(Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1)OC |
CHEMBL1163308 | C[C@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1... |
CHEMBL10079 | CC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10080 | COc1cc(Br)c(Nc2nc(C)nc(-c3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(OC)c1 |
CHEMBL9940 | CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12 |
CHEMBL9941 | COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL9942 | CC(C)N(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL9943 | CCCC[C@]1(CO)CC2C3Cc4ccc(O)c5c4C2(CCN3C)C(O5)[C@@H]1O |
CHEMBL10018 | CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCCBr)C3CCC12 |
CHEMBL9960 | CC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL9961 | O=C(NC(CO)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 |
CHEMBL9962 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 |
CHEMBL1782234 | C/C=C1/CN2[C@H]3C[C@@]45C(=Nc6c(OC)cc(OC)cc64)OC[C@H]3[C@H]1C[C@H]25 |
CHEMBL10035 | CC(C)(C)c1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1 |
CHEMBL9978 | CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL9980 | CCCN1CCC2c3c(O)cccc3CCC21 |
CHEMBL10058 | COc1ccc(Sc2ccc(NC3=NCCCCN3)cc2)cc1 |
CHEMBL10059 | C[C@@H]1CC[C@H]2[C@@H](C)C(CC(=O)CC3OC4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)C46OO5)OC3O[C@]4(C)CCC1C32OO4 |
CHEMBL10060 | COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1 |
CHEMBL10061 | COc1cnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c(C)c1OC |
CHEMBL10082 | CCN(c1nc(C)nc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)C)cc1Br |
CHEMBL10083 | CCN(CC)CC(C(=O)Nc1ccc(OC)cc1C)N(CC)CC |
CHEMBL10154 | CCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1C |
CHEMBL10155 | CCCN(CC)CC(C(=O)Nc1ccccc1OC)N(CC)CCC |
CHEMBL10156 | O=c1oc(NC2CCSC2)nc2ccccc12 |
CHEMBL10019 | COc1ccc(-c2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)cc1OC |
CHEMBL10020 | CC[C@@H](NC(=O)c1c(Cl)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10021 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCC(C)C)c1C |
CHEMBL10098 | CCOc1ccc(CC2=C(CCCc3cccc4ccccc34)N3CCCN=C3c3ccccc32)cc1 |
CHEMBL1163305 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)... |
CHEMBL10037 | CCCCCC(=O)N/N=C1\CCCC1CCCCCCC(=O)O |
CHEMBL10039 | O=C(N[C@H](C(=O)O)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 |
CHEMBL10120 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)C(Cc3ccc(O)cc3)NC2=O)cc1 |
CHEMBL10062 | O=C(O)CCCCCCCOc1ccc(/C=c2/[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 |
CHEMBL10138 | N[C@@H](Cc1ccccc1)C1=Cc2ccccc2C2=NCCCN12 |
CHEMBL10139 | CC1C(O)=C(C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C(=O)N1c1ccccc1 |
CHEMBL10140 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(Cl)cc3c2O)cc1 |
CHEMBL10157 | CC(C)(C)C(=O)Oc1ccc(Oc2ccc(OC(=O)C(C)(C)C)cc2)cc1 |
CHEMBL10158 | CCCCCC(/C=C/C(O)=C1\C(=O)CN(C)C1=O)=C\c1ccccc1 |
CHEMBL10159 | CCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1 |
CHEMBL9925 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ocnc2c1 |
CHEMBL9926 | COc1cc(C(=O)/C(C)=C/c2ccc3c(c2)OCCO3)cc(OC)c1OC |
CHEMBL10099 | CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2 |
CHEMBL10100 | C1=C(c2ccc(OCc3ccccc3)cc2)N2CCCN=C2c2ccccc21 |
CHEMBL10101 | CCc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 |
CHEMBL10234 | CC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10235 | OC(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccccc1 |
CHEMBL10121 | COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL10122 | COc1ccc(-c2cccc3c(O)c(C(=O)Nc4ccc(OCCCCCCCC(=O)O)cc4)c(O)nc23)cc1 |
CHEMBL10123 | CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Br)ccc23)cc1 |
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