chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4293679 | C=CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(C(O)C=C)ccc2O)c1 |
CHEMBL4293762 | Cl.Nc1nc2cc(NC(=O)c3cc(Br)cc(Br)c3)ccc2n1CCCc1ccccc1 |
CHEMBL4293763 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)CCN(C)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4293764 | O=c1c(OCc2ccccc2)c(-c2cccc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5cccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)c5)nn4)nn3)c2)oc2ccccc12 |
CHEMBL4293765 | COc1cc(CN(CCCN(Cc2ccc(O)c(OC)c2)Cc2ccc(O)c(OC)c2)Cc2ccc(O)c(OC)c2)ccc1O.Cl.Cl |
CHEMBL4293767 | CCOP(=O)(OCC)C(NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)c1cccc2ccccc12 |
CHEMBL4293768 | Cc1cc(-c2nccc3c(Nc4cccc(C(F)(F)F)c4)c(N)oc23)ccn1 |
CHEMBL4293769 | Cc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2S(=O)(=O)NC(=O)c2cccs2)cc1 |
CHEMBL4293855 | NNC(=O)N1N=C(c2cccs2)CC1(O)C(F)(F)F |
CHEMBL4293856 | CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N32)s1 |
CHEMBL4293857 | COc1cc(F)ccc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4293858 | CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1 |
CHEMBL4288885 | O=C(Cc1cccc(O)c1)Nc1nc2ccc(O)cc2s1 |
CHEMBL4288886 | COc1cc(C(=O)NCc2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 |
CHEMBL4288887 | CCC(=O)NCCCO[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC |
CHEMBL4288888 | CC(C)c1cc(C(N)=S)ccn1 |
CHEMBL4288889 | O=C(NC(=[Se])Nc1ccc([Se][Se]c2ccc(NC(=[Se])NC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 |
CHEMBL4288890 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O |
CHEMBL4288891 | COc1cc(/C=C/C(=O)OCCCCCN(C)[C@H]2CC[C@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC |
CHEMBL4288892 | O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1 |
CHEMBL4288893 | O=C(N/N=C/c1ccc(CSc2nc3ccccc3[nH]2)cc1)c1cccnc1 |
CHEMBL4288894 | CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1 |
CHEMBL4288980 | O=S1(=O)C=C(Sc2nnc(-c3cccnc3)o2)c2ccccc21 |
CHEMBL4288981 | O=C(O)c1ccc(N(Cc2cccc(Oc3ccccc3)c2)C(=O)c2ccc(-c3ccccc3)cc2)cc1 |
CHEMBL4288982 | Fc1[nH]nnc1-c1ccnc(-c2cn(Cc3cccc(Cl)c3Cl)cn2)c1 |
CHEMBL4288983 | O=c1cc(-c2cccc(Br)c2)oc2ccc3ccccc3c12 |
CHEMBL4288984 | CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 |
CHEMBL4288985 | COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2 |
CHEMBL4289068 | COc1ccc(S(=O)(=O)Nc2ccc(CC(=O)O)cc2)c2ccccc12 |
CHEMBL4289069 | CC(=O)N(CC1CCCCC1)CC1CCN(Cc2ccc(Cl)cc2Cl)CC1 |
CHEMBL4289070 | O=c1[nH]c2cc3c(cc2cc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1)OCO3 |
CHEMBL4289071 | CC(C)C(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1 |
CHEMBL4289147 | c1ccc(B2OC3(CCCCC3)C3(CCCCC3)O2)c(CN2CCNCCNCCNCC2)c1 |
CHEMBL4289148 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2ccccc2Cl)n1)C1CC1 |
CHEMBL4289149 | N#Cc1cc(Nc2cc(NC3CC3)c3ncc(C(N)=O)n3n2)cc(C(F)(F)F)c1 |
CHEMBL4289150 | CC(=O)OC[C@]1(C)C[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@](C)(CO)C=C3CC[C@@H]21 |
CHEMBL4289228 | O=C(NCCCCO)c1ccc2n[se]nc2c1 |
CHEMBL4289229 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(F)c2)c1 |
CHEMBL4289230 | COCC(=O)C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4289231 | COC(=O)CCSC(=S)NCC/C=C/[S+](C)[O-] |
CHEMBL4289232 | BrCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 |
CHEMBL4228807 | Fc1ccccc1-c1nc2ccn(Cc3cn(Cc4cn5cccnc5n4)nn3)cc-2n1 |
CHEMBL4228808 | Oc1ccc(-c2cc(-c3cccc(Cl)c3)nc3c2COc2ccccc2-3)cc1 |
CHEMBL4228809 | C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
CHEMBL4228810 | C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc(C(N)=O)nc2)CC1 |
CHEMBL4228811 | Cn1nccc1-c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1 |
CHEMBL4228812 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCCN(C)c1ccc(/N=N/c2ccc3nc4ccc(N(CC)CC)cc4[n+](-c4ccccc4)c3c2)cc1)C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O |
CHEMBL4228813 | CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 |
CHEMBL4228891 | O=C(Nc1cccc(S(F)(F)(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1 |
CHEMBL4228892 | Cc1cccc(-c2nnc3sc(/C=C/c4ccco4)nn23)c1 |
CHEMBL4228893 | CCNc1ccccc1-c1cccc2c1[nH]c1ccccc12 |
CHEMBL4228894 | O=[N+]([O-])c1cnc(Cl)nc1Nc1ccccc1 |
CHEMBL4228895 | COc1ccc(C(=O)N/N=C(C)/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL4228987 | Cc1cc(-c2ccc3c(c2)OCO3)nn1Cc1ccc(C(=O)NO)cc1 |
CHEMBL4228988 | COc1cccc(Oc2nc(Cl)ncc2[N+](=O)[O-])c1 |
CHEMBL4228989 | O=C1c2cccc([N+](=O)[O-])c2CN1C12CC3CC(CC1C3)C2 |
CHEMBL4228990 | Cc1cc(S(N)(=O)=O)c(C)c(C)c1OCC(F)CN1CCN(c2ccc(Cc3ccc(F)cc3)cc2)CC1 |
CHEMBL4228991 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)B(O)O |
CHEMBL4228992 | C[C@H]1c2cn[nH]c2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1 |
CHEMBL4228993 | COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1OC |
CHEMBL4229073 | C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1 |
CHEMBL4229074 | COc1ccc(O)c(-c2csc(-c3ncccn3)n2)c1 |
CHEMBL4229075 | CC/C(C)=C1\OC(=O)[C@H](C)[C@@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O |
CHEMBL4229076 | COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1CCCC2 |
CHEMBL4229077 | O=C(Cc1ccc(OC/C=C/S(=O)(=O)c2ccccc2)cc1)Oc1ccc(Cc2ccccc2)cc1 |
CHEMBL4229078 | NCc1ccc(-c2ccccc2CO)c(Cl)c1 |
CHEMBL4229079 | O=C(CN1CC[C@@](CO)(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)C1)N1CC=C(c2ccc(-c3ncccn3)cc2)CC1 |
CHEMBL4229080 | NC(=O)c1ccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)cc1 |
CHEMBL4229163 | O=c1c(-c2cc[nH]n2)c[nH]c2c(-c3ccc4ccccc4c3)cnn12 |
CHEMBL4229164 | COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(CCN5CCOCC5)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O |
CHEMBL4229165 | CSc1c(C(=O)c2ccc3ccccc3c2)c(N)c2ccccc2c1C#N |
CHEMBL4229166 | C[C@]12CC[C@@H]3c4cc(-c5cccc6c5oc5ccccc56)c(O)cc4CC[C@H]3[C@@H]1CC(C(=O)O)C2O |
CHEMBL4229167 | Cc1ccc(COc2ccc(C3N=C(N)NC(N(C)C)=N3)cc2)cc1 |
CHEMBL4229168 | CCOC(=O)[C@@H]1CCC(=O)N1 |
CHEMBL4229252 | O=S(=O)(c1ccc(F)cc1F)N1CCC2(CC1)OCCc1ccsc12 |
CHEMBL4229253 | COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1OC |
CHEMBL4229254 | C/C1=C/C(=O)C/C(C)=C/C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC1 |
CHEMBL4229255 | CN(C)C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N(C)C |
CHEMBL4229256 | C#CCOc1nc2cccc(Cl)c2c(=O)o1 |
CHEMBL4289341 | CCOc1cc(S(=O)(=O)NCCCn2ccnc2)c(OCC)cc1C |
CHEMBL4289342 | Nc1ccc2ncc(C#Cc3c(F)cccc3F)cc2c1 |
CHEMBL4289343 | Cc1cc(Nc2nc(-c3ccccc3)nc3cc([N+](=O)[O-])ccc23)n[nH]1 |
CHEMBL4289344 | COC(=O)CCNC(=O)[C@H](O)C(C)(C)CO |
CHEMBL4289426 | CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)NCC(C)(C)CO)cnc12 |
CHEMBL4289427 | O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccc(COc2ccccc2)cc1 |
CHEMBL4289428 | O=C(Nc1cccc(Cl)c1)Nc1ncccc1OCc1ccc(F)cc1 |
CHEMBL4289429 | CC(C)c1cc(NS(C)(=O)=O)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12 |
CHEMBL4289509 | CC(C)(C)c1cc(CCC(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O |
CHEMBL4289510 | CCOC(=O)c1c(NCc2nc3ccccc3[nH]2)sc2c1CCCCC2 |
CHEMBL4289511 | [N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(C3CC3)nn2)[C@@H](F)[C@@H]1O |
CHEMBL4289512 | COC(=O)[C@@H](NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N)C(C)C |
CHEMBL4289592 | O=C(O)Cc1ccc2ccc(C(=O)c3ccc(C(F)(F)F)cc3)c-2cc1 |
CHEMBL4289593 | COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCN(c4cccnc4)CC3)c3cc(Cl)ccc32)cc1 |
CHEMBL4289594 | COc1ccc(CNC(=O)c2cc(Oc3ccc(/C=C/c4ccccn4)cc3)ccn2)cc1 |
CHEMBL4289595 | Brc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1 |
CHEMBL4289596 | COC(=O)c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 |
CHEMBL4289682 | O=C(O)CCCC(=O)Nc1cc(Nc2ccc(Cl)cc2)ncn1 |
CHEMBL4289683 | O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1 |
CHEMBL4289684 | Cc1nc(Nc2ccc(Cl)cn2)c(C)c(C)c1O |
CHEMBL4289685 | COc1cccc(-c2nc(N[C@H](C)C3CC3)nc(N[C@H](C)C3CC3)n2)n1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.