chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10067 | COc1cccc2c1C(CN(C)CCc1ccc3c(c1)OCO3)CCC2 |
CHEMBL10068 | CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c1ccc1ccoc21 |
CHEMBL10248 | Cc1ccc2c(=O)oc(Nc3ccccc3I)nc2c1 |
CHEMBL10249 | CCN(c1nc(C)cc(-c2ccccc2Cl)n1)c1ccc(C(C)C)cc1Br |
CHEMBL10250 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)c4ccccc4)c(O)ccc3nc2-1 |
CHEMBL10251 | O=P(O)(O)C(Cc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 |
CHEMBL9951 | O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3cc(F)ccc32)CC1 |
CHEMBL9952 | O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3ccccc32)CC1 |
CHEMBL9953 | COc1ccc(Sc2ccc(C(=N)N)cc2)cc1 |
CHEMBL10027 | COc1ccc2c(c1)C(CN(C)CCc1ccc3c(c1)OCO3)CCC2 |
CHEMBL9970 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CS(=O)(=O)C2 |
CHEMBL10046 | CC(C)(C)C(=O)Oc1coc(CO)cc1=O |
CHEMBL10047 | CCCCCc1c(O)noc1CC(N)C(=O)O |
CHEMBL10048 | C=CCN1CCC2c3c(O)cccc3CCC21 |
CHEMBL10049 | CCCOC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL10050 | O=c1oc(Nc2ccccc2Cl)nc2ccccc12 |
CHEMBL10069 | CC1(OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2)CC2CCC1C2 |
CHEMBL10070 | COc1cnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)cc1OC |
CHEMBL10071 | Fc1ccc([C@H]2OC(=S)O[C@]2(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 |
CHEMBL10147 | CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1 |
CHEMBL489 | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 |
CHEMBL10252 | O=c1oc(Nc2c(Cl)cccc2Cl)nc2ccccc12 |
CHEMBL10340 | Cc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1 |
CHEMBL10341 | CCCCCCCCCCCCC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL10342 | CC(C)(C)C(=O)Oc1ccc(Cc2ccc(OC(=O)C(C)(C)C)cc2)cc1 |
CHEMBL86 | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC |
CHEMBL74 | O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+] |
CHEMBL1615357 | CN(C)CCCN(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
CHEMBL10108 | Cc1cccc(C)c1NC(=O)C(CN(C)C(C)C)N(C)C(C)C |
CHEMBL10109 | Cc1cccc(C)c1NC(=O)C(CN(C)C)N(C)C |
CHEMBL10051 | COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1C)CCCN2 |
CHEMBL10129 | CC1CCCC(C)C1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 |
CHEMBL10132 | Cc1ccc2c(=O)oc(Nc3ccccc3Cl)nc2c1 |
CHEMBL81 | O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 |
CHEMBL10148 | CC(C)(C)C(=O)Oc1ccc(C(OC(=O)CCC(=O)[O-])c2ccc(OC(=O)C(C)(C)C)cc2)cc1.[Na+] |
CHEMBL10230 | N#Cc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)nc2c1 |
CHEMBL10231 | O=C(NC(Cc1ccccc1)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 |
CHEMBL96794 | CN(C[C@@H](CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc2ccccc12 |
CHEMBL10345 | CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O |
CHEMBL10346 | Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)C(CC(C)C)(CC(C)C)C2 |
CHEMBL10347 | COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 |
CHEMBL10110 | COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2Cc2ccccc2-1 |
CHEMBL10114 | COc1ccc2c3c1OC1[C@@H](O)[C@](C)(CCCCc4ccccc4)CC4C(C2)N(CC2CCC2)CCC341 |
CHEMBL10187 | CCN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c(OC)cccc21 |
CHEMBL10188 | CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL1185315 | NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)c1cc(I)cc(C2(C(F)(F)F)N=N2)c1 |
CHEMBL10133 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(I)cc3c2O)cc1 |
CHEMBL10208 | CCN(c1nc(C)cc(-c2c(Cl)cccc2Cl)n1)c1ccc(C(C)C)cc1Br |
CHEMBL1163310 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1[C@@H](O)CCN1C(=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@... |
CHEMBL10209 | COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3n2COC(C)=O)c1C |
CHEMBL10210 | CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)(=O)C12 |
CHEMBL3310017 | COc1ccc(C(=O)N2N=C(c3cc(Br)ccc3O)C[C@@H]2c2ccc(C)cc2)cc1 |
CHEMBL10232 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2COC(=O)C(C)(C)C)c1C |
CHEMBL10233 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 |
CHEMBL9992 | COc1cnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC |
CHEMBL1163304 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](F)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]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@... |
CHEMBL9993 | CCCN1CCC[C@H]2c3cccnc3CC[C@H]21 |
CHEMBL3310039 | O=c1[nH]c(-c2ccc3ccccc3c2)nc2ccc(N3CCCC3)cc12 |
CHEMBL3310040 | COc1ccc2nc(-c3ccc4ccccc4c3)[nH]c(=O)c2c1 |
CHEMBL10426 | CCN(CC)CCNC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)c(OC)c1 |
CHEMBL10510 | CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C)C(=O)OCc1ccccc1 |
CHEMBL10511 | CC(c1ccccc1)C1C(=O)NC(=O)C1CCC(C(N)=O)C(CCC(CC(=O)O)C(N)=O)C(=O)O.N.N |
CHEMBL10512 | CCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1 |
CHEMBL10189 | CCN(c1nc(C)cc(-c2ccccc2-c2ccccc2)n1)c1ccc(C(C)C)cc1Br |
CHEMBL9954 | C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(Oc1ccccc1)Oc1ccccc1 |
CHEMBL10211 | O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1-c1ccc2c(c1)OCO2 |
CHEMBL9971 | CC[C@@H](NC(=O)c1c(F)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL1163303 | CC[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]1C(=O)NC... |
CHEMBL9972 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCCCl)c1C |
CHEMBL9974 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)N(S(=O)(=O)C(F)(F)F)CC2 |
CHEMBL9994 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(F)c(F)cc3c2O)cc1 |
CHEMBL9995 | CC(C)(C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL9996 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)CC(=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 |
CHEMBL10072 | O=C1/C(=C\c2ccncc2)C(c2ccccc2)Oc2ccccc21 |
CHEMBL10073 | CC(C)NC/C(COc1cccc2ccccc12)=N\O |
CHEMBL10074 | CC/N=C(\N)NCc1ccc(Sc2ccc(Cl)cc2)cc1 |
CHEMBL10513 | Nc1c(O)c(Cl)cc(Cl)c1Cl |
CHEMBL10514 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N3CCC[C@H]3C(=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 |
CHEMBL10253 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2COC(=O)c2ccccc2)c1C |
CHEMBL10254 | O=c1oc(Nc2ccccc2OC(F)(F)F)nc2ccccc12 |
CHEMBL10255 | COc1ccc(-c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL10256 | Cc1cc(O[C@@H]2CCNC2)cnc1Cl |
CHEMBL10258 | CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1 |
CHEMBL9955 | CN(C)C(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL9957 | c1cncc(O[C@H]2CCNC2)c1 |
CHEMBL1784887 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 |
CHEMBL1163301 | C[C@@H](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(=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)NCC(N)=O)N(C)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CC... |
CHEMBL10030 | O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 |
CHEMBL1182072 | CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C(=O)C(C)C)CC1 |
CHEMBL10052 | CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c1ccc1c2OCC1 |
CHEMBL10053 | O=C(c1ccccc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl |
CHEMBL10055 | O=P(O)(O)C(Cc1cccc2c1OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 |
CHEMBL10075 | COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C |
CHEMBL10076 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3c(-c4cccc5ccccc45)cccc3c2O)cc1 |
CHEMBL10077 | C=C(CSCCN(CC)CC)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=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 |
CHEMBL10078 | CC(=O)OCn1c(SCc2nccc3c2CCC[S+]3[O-])nc2ccccc21 |
CHEMBL10149 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCc2ccccc2)c1C |
CHEMBL10150 | CCN(c1nc(C)cc(-c2ccccc2)n1)c1ccc(C(C)C)cc1Br |
CHEMBL10151 | COc1ccc(-n2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1 |
CHEMBL10343 | CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCCO)C3CCC12 |
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