chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL1163283 | CC(=O)Oc1cc(=O)[nH]c2ccccc12 |
CHEMBL9676 | Cc1cccc2cc3c(=O)n(C)cc(C(=O)NCCN(C)C)c3nc12 |
CHEMBL9677 | Cc1c(C(=O)NCCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 |
CHEMBL3309996 | NCc1ccc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c2c1 |
CHEMBL10169 | CC1(C)SC(C)(C)C1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 |
CHEMBL9929 | CC(C)[S+](C)CC[C@@H](C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.[I-] |
CHEMBL9930 | CCCCCn1cnc2c(C#CC#Cc3ncnc4c3ncn4CCCCC)ncnc21 |
CHEMBL9931 | COC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1 |
CHEMBL9678 | COc1ccc2c3c1OC1[C@@H](O)[C@](C)(CCCCc4ccccc4)CC4C(C2)N(CC2CC2)CCC341 |
CHEMBL9754 | C=CCN(C)CC(C(=O)Nc1c(C)cccc1C)N(C)CC=C |
CHEMBL9755 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCN2S(=O)(=O)C(F)(F)F |
CHEMBL9757 | CC1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@@H](O)C[C@]4(COC(=O)C1O)[C@]2(C)C31CO1 |
CHEMBL3309998 | Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL9932 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(N4CCOCC4)cc3)C2=O)cc1 |
CHEMBL10007 | CCCC(=O)NCCc1c2n(c3ccc(OCC)cc13)CCCc1ccccc1-2 |
CHEMBL10008 | CC(C)(C)C(=O)Oc1ccccc1C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL10009 | CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2 |
CHEMBL9758 | CCCCCCc1c(O)noc1CC(N)C(=O)O |
CHEMBL9832 | Oc1ccc2c3c1OC1[C@H]4OC[C@@]4(CCCCc4ccccc4)CC4C(C2)N(CC2CCC2)CCC341 |
CHEMBL9833 | CC12CCC(O1)C(C)(C)C2COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 |
CHEMBL3309999 | NCCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21 |
CHEMBL3310000 | CN(C)CCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21 |
CHEMBL10010 | CC(C)(C)c1ccc(C2=Cc3ccc(NC(=O)Cc4ccccn4)cc3C3=NCCCN23)cc1 |
CHEMBL10088 | CC(C)(C)c1ccc(C2=Cc3ccc(N/C(S)=N/C4CCCCC4)cc3C3=NCCCN23)cc1 |
CHEMBL10089 | CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)cc1 |
CHEMBL3309984 | COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)cc1OC |
CHEMBL9835 | C(=C/c1ncnc2c1ncn2Cc1ccccc1)\c1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL9597 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(C(=O)OC)cc1)CN2 |
CHEMBL9598 | COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2c(OC)cccc12 |
CHEMBL9600 | CCOc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2Cc2ccccc2-1 |
CHEMBL10090 | COc1cc(Br)c(-n2c(=O)n(C)c3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1 |
CHEMBL10091 | COc1cc(Br)c(Nc2nc(C)nc(-c3ccccc3C(F)(F)F)c2N)c(OC)c1 |
CHEMBL10170 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCN2S(C)(=O)=O |
CHEMBL10171 | Clc1cccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)c1 |
CHEMBL3309985 | Nc1nc2c3ccccc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL9601 | CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(O)cc2)cc1 |
CHEMBL9679 | COC(=O)[C@@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1 |
CHEMBL9680 | COC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C |
CHEMBL1163284 | Cc1cc(=O)[nH]c2ccc(O)cc12 |
CHEMBL9681 | COC(=O)CNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1 |
CHEMBL10173 | Clc1cccc(-c2cncc(O[C@@H]3CCNC3)c2)c1 |
CHEMBL10174 | CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)nc(-c3ccccc3C(F)(F)F)c12 |
CHEMBL10175 | CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(C(C)C)cc1Br |
CHEMBL9933 | CC(C)(C)C(=O)Oc1ccccc1C(=O)c1ccccc1OC(=O)C(C)(C)C |
CHEMBL9934 | O=C(NCCc1c2n(c3ccccc13)Cc1ccccc1-2)C1CCC1 |
CHEMBL9759 | Cc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c12 |
CHEMBL9761 | CCCCOc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL1163288 | NC(=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]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCNC(N)=O)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(=... |
CHEMBL9763 | C=CCOC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL3310014 | Cc1ccc([C@@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccco2)cc1 |
CHEMBL9935 | CCOc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1 |
CHEMBL9936 | COc1ccc(-c2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9937 | O=C(O)CCc1c(Cc2ccccc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2 |
CHEMBL10012 | O=P(O)(O)CN[C@@H](Cc1c[nH]c2ccccc12)c1nnn[nH]1 |
CHEMBL10013 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(C)OC(C)=O)c1C |
CHEMBL9836 | CN1CCC23c4c5ccc(O)c4OC2[C@H](O)[C@](CO)(CCCc2ccccc2)CC3C1C5 |
CHEMBL9838 | CCC(=O)NCCc1c2n(c3ccccc13)CCCc1ccccc1-2 |
CHEMBL9840 | COc1ccccc1C1CCN(CC2CCc3ccccc3C(=O)C2)CC1 |
CHEMBL9841 | Clc1ccccc1N1CCNCC1 |
CHEMBL10144 | CCOc1cc2c(cc1C(C)c1ccc(OC)cc1)OCO2 |
CHEMBL10145 | NCc1cc(Cl)cc(Cl)c1O |
CHEMBL10224 | CC[C@@H](NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10226 | CC(=O)Oc1ccc(C(=O)c2ccccc2)cc1 |
CHEMBL10161 | Cc1noc2c(-c3ccccc3)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12 |
CHEMBL10162 | CC[C@@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10163 | CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCBr)C3CCC12 |
CHEMBL10164 | O=P(O)(O)CN[C@@H](Cc1ccccc1)c1nnn[nH]1 |
CHEMBL10105 | CC(C)Oc1ccccc1N1CCN(Cc2ccccc2CN2CCCCC2=O)CC1 |
CHEMBL10107 | O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl |
CHEMBL10181 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(-c4cc5ccccc5s4)ccc3c2O)cc1 |
CHEMBL10182 | CNS(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2 |
CHEMBL10183 | C[C@@H]1CC[C@H]2[C@@H](C)C(CC3(CC4OC5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)C57OO6)CO3)OC3O[C@]4(C)CCC1C32OO4 |
CHEMBL10127 | COc1ccc(CCCCc2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL10128 | C=C1C(n2ccc(N)nc2=O)O[C@H](CO)[C@@H]1O |
CHEMBL1163307 | CN(C(=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@@H](CO)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]1C(=... |
CHEMBL10202 | CC(C)(C)C(=O)Oc1coc(COC(=O)c2ccc(-c3ccccc3)cc2)cc1=O |
CHEMBL10203 | CCCN(CCC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1 |
CHEMBL10204 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2COC(C)=O)c1C |
CHEMBL10227 | CCSC(N)NCc1cc(O)n2nc(N)c([N+](=O)[O-])c2n1 |
CHEMBL10228 | CC(C)(C)OC(=O)Oc1ccc(C(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1 |
CHEMBL10229 | CCCCCCCC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL9985 | COc1ccccc1COC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL9986 | Cc1cccc(C)c1NC(=O)C(CN1CCCC1)N1CCCC1 |
CHEMBL10505 | OC(Cc1ccc(Cl)cc1)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10506 | OCCN(CCO)CC(O)(c1ccccc1)c1ccccc1 |
CHEMBL10507 | CN1CC(=O)/C(=C(O)\C=C\C=C\c2ccc(N(C)C)cc2)C1=O |
CHEMBL10509 | Nc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)nc2c1 |
CHEMBL10184 | COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C |
CHEMBL10185 | COc1ccc(CCCCc2cc3c(cc2OC)OCO3)cc1 |
CHEMBL10186 | CC(OC(=O)C(C)(C)C)n1c([S+]([O-])Cc2ccccn2)nc2ccccc21 |
CHEMBL9949 | c1cc(NC2=NCCN2)ccc1Cc1ccc(OC2CCOCC2)cc1 |
CHEMBL9950 | O=C(NCCc1c2n(c3ccccc13)CCc1ccccc1-2)C1CCC1 |
CHEMBL10207 | CCCN1CCC2c3cccc(O)c3CCC21 |
CHEMBL9968 | CN1CCC23c4c5ccc(O)c4OC2[C@H]2OC[C@@]2(CCCCc2ccccc2)CC3C1C5 |
CHEMBL9969 | CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)C)co1 |
CHEMBL75 | CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 |
CHEMBL9987 | C#CCN(C)CC(C(=O)Nc1c(C)cccc1C)N(C)CC#C |
CHEMBL9988 | Cc1c(C(=O)OCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 |
CHEMBL9989 | COS(=O)(=O)CC(=O)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O |
CHEMBL9990 | CC(C)(C)C(=O)Oc1cc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C |
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