chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10696 | CC(=O)NC(Cc1ccccc1)C(=O)NC/C=C/C(=O)O |
CHEMBL10697 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(NC(C)=O)cc2)cc1 |
CHEMBL10698 | CCN(c1nc(C)cc(-c2ccccc2)n1)c1c(Br)cc(OC)cc1OC |
CHEMBL10699 | COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2 |
CHEMBL10715 | CCCCC(O)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10716 | O=c1oc(Nc2ccccc2I)nc2cc(F)c(F)cc12 |
CHEMBL10717 | N[C@@H](Cc1ccccc1)[C@H](O)/C=C/C(=O)O |
CHEMBL10718 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3cccc(Cl)c3Cl)C(=O)O)cc2)c1 |
CHEMBL499 | CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 |
CHEMBL10822 | O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 |
CHEMBL10823 | Cc1ccc(S(=O)(=O)N[C@@H]2C3CC(c4ccc(F)cc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1 |
CHEMBL10825 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2OC)cc1OC |
CHEMBL10826 | CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(-c4ccccc4)cnc32)CC1 |
CHEMBL11190 | Cc1ccc(S(=O)(=O)N[C@@H]2C3CC(c4ccc(F)cc4)(CO3)[C@H]2CCCCOCC(=O)O)cc1 |
CHEMBL11192 | CCCCCCCN(CCCCCSc1nc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11193 | CC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C |
CHEMBL11195 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3cccc(F)c3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL11198 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1S(=O)(=O)N1CCCC1 |
CHEMBL10784 | Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3ccc(C)c(NC(=O)NC4CCCC4)c3)cc2)C(=O)O)c(C)c1 |
CHEMBL10785 | Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CC1)C2 |
CHEMBL10786 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O |
CHEMBL10787 | O=C(O)C1CN=C(c2ccccc2O)N1 |
CHEMBL10789 | O=C(NN1CCC=C(F)C1)c1ccccc1 |
CHEMBL10790 | Cn1c(=O)c2nc(-c3ccncc3)[nH]c2n(C)c1=O |
CHEMBL10805 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)C(=O)O)cc2)c1 |
CHEMBL10806 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1 |
CHEMBL10807 | COc1ccc(C(CN(CCO)CCO)c2ccc(OC)c(OC)c2)cc1OC |
CHEMBL10884 | CCN(CC)CCNC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)c(Cl)c1 |
CHEMBL10905 | COc1ccc(C(=O)/C(Cc2ccc(NC(C)=O)cc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[K+] |
CHEMBL10906 | CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2n(CC)c1=O |
CHEMBL10907 | COc1ccccc1N1CCN(CCCON2C(=O)c3ccccc3C2=O)CC1 |
CHEMBL10908 | O=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(Br)cc1 |
CHEMBL10853 | C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OCc1ccccc1 |
CHEMBL10597 | CCOC(=O)c1cc2c3cc(OCc4ccccc4)ccc3nc-2c[nH]1 |
CHEMBL10598 | C1CCN(CCCN2CCCCC2)CC1 |
CHEMBL10599 | OC1(c2ccccc2)CN(CCBr)CCO1 |
CHEMBL10600 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(SC)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL4559985 | CCC(N)C(=O)N1CCc2ccc(OC)cc2C1 |
CHEMBL4559986 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O |
CHEMBL4559987 | Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)c(C(F)(F)F)c5)CC4)cc3)c12 |
CHEMBL10864 | CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1ccc(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10865 | OCCN(CCO)CCC(c1ccccc1)c1ccccc1 |
CHEMBL10866 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)CC21 |
CHEMBL10867 | CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC=O)c1=O)C(=O)C(F)(F)F |
CHEMBL10868 | C=C1C(=O)c2ccccc2OC1c1ccc(C)cc1 |
CHEMBL10885 | COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)c2)cc1 |
CHEMBL10886 | C1=C(c2cncnc2)C2CC[C@H](CC1)N2 |
CHEMBL10887 | COC(=O)/C=C/CNC(=O)c1ccccc1 |
CHEMBL10888 | COC(=O)/C=C/CNC(=O)CCc1ccccc1 |
CHEMBL10824 | O=C(O)Cc1ccc2c(c1)C=Cc1ccccc1O2 |
CHEMBL10642 | CCOc1cc2c(cc1C/C=C/c1ccc(OC)cc1)OCO2 |
CHEMBL10665 | O=C(O)CCC/C=C\C[C@H]1[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)C2CC1(c1ccc(-c3ccccc3)cc1)CO2 |
CHEMBL10666 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Br)cc3)C2=O)cc1 |
CHEMBL10667 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(F)cc3c2O)cc1 |
CHEMBL10668 | IC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL10603 | COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2)CC1 |
CHEMBL10604 | CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O |
CHEMBL10605 | O=C(O)Cc1ccc2c(c1)C(O)Cc1cc(F)ccc1O2 |
CHEMBL10681 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)[C@H](C)CC21 |
CHEMBL10682 | O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 |
CHEMBL10623 | O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL10624 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)C(C)Oc2ccc(Cl)cc2)cc1OC |
CHEMBL4560010 | CCOC(=O)C(C)(C)Oc1ccc(/C=C/[N+](=O)[O-])c(Cl)c1 |
CHEMBL4560011 | Fc1ccc(Cc2ccc3ncc(-c4ccncc4)n3n2)cc1 |
CHEMBL4560012 | c1cc2c(cc1-c1cnn3ccc(NC4CCNCC4)nc13)OCO2 |
CHEMBL4560013 | CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=S)Nc1ccccc1 |
CHEMBL10625 | CNc1nc2ccccc2c(=O)o1 |
CHEMBL10626 | CC(C)C(O)(Cn1cncn1)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
CHEMBL10627 | c1cc(CN2CCC(N3CCCCC3)CC2)ccc1CN1CCC(N2CCCCC2)CC1 |
CHEMBL10628 | COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
CHEMBL10644 | COc1ccc(C2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL10645 | OCCN(CCO)C(Cc1ccccc1)c1ccccc1 |
CHEMBL1163331 | NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2 |
CHEMBL10721 | OCCN(CCO)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
CHEMBL10743 | CCCCC(O)(Cn1cncn1)C(C)(O)c1ccc(Cl)cc1 |
CHEMBL10744 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(O)cc2)cc1 |
CHEMBL10745 | O=C(O)c1ccc2oc3ccc(OCCO)cc3c(=O)c2c1 |
CHEMBL10746 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccc(F)c2ccccc12 |
CHEMBL10747 | CC(=O)NC(Cc1ccccc1)C(=O)NC/C=C/S(C)(=O)=O |
CHEMBL10683 | COc1cc([C@@H]2c3[nH]c4ccc5ccccc5c4c3C[C@H]3COC(=O)N32)cc(OC)c1O |
CHEMBL10685 | CC12COC(C1)[C@H](COCc1ccccc1)[C@H]2C/C=C/CCCC(=O)O |
CHEMBL10767 | Cc1ccc(S(=O)(=O)NC[C@@H]2C3CC(c4ccc(F)cc4)(CO3)[C@H]2C/C=C\CCCC(=O)O)cc1 |
CHEMBL10768 | CN(c1nc2ccccc2c(=O)o1)c1ccccc1I |
CHEMBL10769 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10700 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC |
CHEMBL10701 | CCOC(=O)c1cc2c3cc(OCc4ccccc4)ccc3n(C)c2cn1 |
CHEMBL4560038 | CCNC(=O)c1cc2c(N3CCOC[C@H]3C)ccnc2n1C |
CHEMBL10702 | CCNCCC(c1ccccc1)c1ccccc1 |
CHEMBL10703 | COc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1 |
CHEMBL1163335 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCC |
CHEMBL10791 | CCN(CC)CCNC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 |
CHEMBL10723 | Cc1ccc2c(c1)C=Cc1cc(CC(=O)O)ccc1O2 |
CHEMBL10724 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C#N)ccc3nc2-1 |
CHEMBL10725 | CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccc2ccccc2n1)NS(C)(=O)=O |
CHEMBL10726 | CN(C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1 |
CHEMBL10808 | COc1ccc(C2(O)OC(=O)C(c3ccc(OC)cc3OC)=C2Cc2ccccc2)cc1 |
CHEMBL10828 | COC(=O)CCC1=CCCN(NC(=O)c2ccccc2)C1 |
CHEMBL10829 | CCC/C(CCC1CCCc2c(OCC(=O)O)cccc21)=N\OC(c1ccccc1)c1ccccc1 |
CHEMBL10830 | Cc1cc(-n2ccc(=O)[nH]c2=O)cc(Cl)c1Sc1ccc(Cl)cc1 |
CHEMBL10832 | COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.