chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10733 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)cc2)cc1 |
CHEMBL10734 | CC(=O)OCCN(CCOC(C)=O)CC(c1ccccc1)c1ccccc1 |
CHEMBL10673 | O=C(Nc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1 |
CHEMBL10674 | CO[C@H](C#Cc1ccccc1)C(NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1)C(=O)O |
CHEMBL10675 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OC3CCCC3)C(=O)O)cc2)c1 |
CHEMBL10676 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(F)(F)F)c2)cc1 |
CHEMBL10613 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCN)c(O)ccc3nc2-1 |
CHEMBL10614 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(C(F)(F)F)ccc3c2O)cc1 |
CHEMBL10615 | CN1C(=O)c2ccc(F)cc2C2(CC(=O)NC2=O)C1=O |
CHEMBL10616 | O=C1O[C@H](c2ccccc2)[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1 |
CHEMBL3310093 | C[C@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O |
CHEMBL10635 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCCO3)cc1 |
CHEMBL10636 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1 |
CHEMBL10637 | c1cc(CN2CCC(C3=NCCN3)CC2)ccc1CN1CCC(C2=NCCN2)CC1 |
CHEMBL10638 | CCOC(=O)c1ncc2c(c1CC)c1cc(OCc3ccccc3)ccc1n2C |
CHEMBL10735 | Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)NCC(F)(F)C(F)(F)F)c3)cc2)C(=O)O)c(C)c1 |
CHEMBL10736 | ClCC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL10737 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)C[C@]34CCC(CC3=O)C4(C)C)C(=O)O)cc2)c1 |
CHEMBL10817 | C=C1C(=O)c2cc(C)ccc2OC1c1ccccc1 |
CHEMBL10818 | COC(=O)CCC1=CCN(NC(=O)c2ccccc2)CC1 |
CHEMBL10819 | COc1ccc(C2(O)OC(=O)C(c3cc(OC)c(OC)c(OC)c3)=C2Cc2ccccc2)cc1 |
CHEMBL10756 | Cc1cccc2nc(NC(C)C)oc(=O)c12 |
CHEMBL10757 | COc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1 |
CHEMBL10758 | c1ccc2c(c1)cc1n2CCCNC1 |
CHEMBL10759 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c(C)c1C |
CHEMBL10760 | O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1 |
CHEMBL10761 | COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)O |
CHEMBL10844 | CCOCCOCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL10691 | OC(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1 |
CHEMBL1163333 | COc1ccc(/C=N/c2ccc(C(=O)c3ccc(OC)cc3OC)cc2)cc1 |
CHEMBL10692 | Cc1ccccc1N1CCN(CCCON2C(=O)c3ccccc3C2=O)CC1 |
CHEMBL10693 | CC(C)(C)c1cc(Cl)c(O)c(CCCN)c1 |
CHEMBL1163334 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)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(=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... |
CHEMBL1163342 | COc1ccc(OC)c(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)c1 |
CHEMBL10709 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)Cc3ccccc3)C(=O)O)cc2)c1 |
CHEMBL10710 | NCCC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL10711 | OC(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10712 | O=C(OCN1C(=O)CC1Sc1nc2ccccc2o1)c1ccccc1 |
CHEMBL10820 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCC(C)C)C(=O)O)cc2)c1 |
CHEMBL10821 | O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL10901 | COc1ccc(C2(O)OC(=O)C(c3ccc(OC)c(OC)c3)=C2Cc2ccccc2)cc1 |
CHEMBL10838 | Cc1ccc(C)n1Nc1ccc(N(CCO)CCO)nn1 |
CHEMBL10839 | Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=N)N)c3)cc2)C(=O)O)c(C)c1 |
CHEMBL10840 | CC1=CCN(NC(=O)c2ccccc2)CC1 |
CHEMBL10841 | CC(=O)OCCCC1=CCN(NC(=O)c2ccccc2)CC1 |
CHEMBL10843 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCC2)cc1 |
CHEMBL10778 | C[C@@H](c1ccccc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O |
CHEMBL10779 | c1cc(CN2CCN(Cc3ccc(CN4CCNCC4)cc3)CC2)ccc1CN1CCNCC1 |
CHEMBL10780 | NCC(c1ccccc1)c1ccccc1 |
CHEMBL10781 | COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL10782 | O=C(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1 |
CHEMBL10801 | COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.C[N+](C)(C)CCO |
CHEMBL10802 | CCN(CC)CCCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC |
CHEMBL10803 | Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)NCCSC(F)(F)F)c3)cc2)C(=O)O)c(C)c1 |
CHEMBL10804 | Nc1nc(N)c2nc(COc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 |
CHEMBL10902 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3cccnc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL10903 | COc1ccc2c(n1)C(=C1CCN(C(C)=O)CC1)c1ccc(Cl)cc1CC2 |
CHEMBL10904 | O=C(O)Cc1ccc2c(c1)CCc1cc(Cl)ccc1O2 |
CHEMBL10657 | CC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O |
CHEMBL11010 | O=C(O)COc1cccc2c1CCC(CC1C=NC(C(c3ccccc3)c3ccccc3)=N1)C2 |
CHEMBL11101 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(N)nc2)c1 |
CHEMBL11104 | CCCn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(CCC)c1=O |
CHEMBL11105 | COc1cc(CC(C)NCCCN(C)C)c(OC)cc1I |
CHEMBL10859 | OCCN(CCO)CC(c1ccccc1)c1ccccc1 |
CHEMBL10860 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1 |
CHEMBL10861 | NC(=O)C12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL10862 | COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1.[Na+] |
CHEMBL10863 | C1=C(c2cnccn2)C2CC[C@H](CC1)N2 |
CHEMBL10879 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC |
CHEMBL10880 | O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1 |
CHEMBL10881 | O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1 |
CHEMBL10658 | O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 |
CHEMBL10659 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCNC(C)=O)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10661 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(S(C)(=O)=O)cc2)cc1 |
CHEMBL10664 | O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccccn1 |
CHEMBL10739 | CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1ccccc1 |
CHEMBL10924 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1 |
CHEMBL10925 | O=C(O)Cc1ccc2c(c1)C(=O)Cc1ccc(Cl)cc1O2 |
CHEMBL10926 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)c(Cl)c2)cc1 |
CHEMBL10927 | CCN(CC)CCNC(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1 |
CHEMBL10928 | CCCCC[C@H](O)/C=C/[C@]1(F)[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)OC |
CHEMBL10617 | CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccoc2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC21C |
CHEMBL10618 | CC(=O)N(C)CC#CCN1CCCCC1CO |
CHEMBL10619 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCN)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL1163328 | CCC[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... |
CHEMBL10620 | COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1NCCN1CCCC1 |
CHEMBL10621 | CC(N)C(c1ccccc1)c1ccccc1 |
CHEMBL10639 | O=C(O)CC/C=C\C[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)C2CC1(c1ccc(-c3ccccc3)cc1)CO2 |
CHEMBL4559967 | Cn1cc(C#N)cc1C(=O)NCC1CNCCO1 |
CHEMBL1163330 | COc1ccc2c(c1)C(=O)c1nccc3c(O)c(OC)c(OC)c-2c13 |
CHEMBL10640 | COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2O)CC1 |
CHEMBL10641 | CCC#CC[C@H](C)[C@H](O)C#C[C@@H]1C2CC(c3ccc(-c4ccccc4)cc3)(CO2)[C@H]1C/C=C/CCCC(=O)O |
CHEMBL10740 | CCCCCC(O)/C=C/CC1CCc2c(cccc2OCC(=O)O)C1 |
CHEMBL10741 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C)cccc3nc2-1 |
CHEMBL10742 | O=C(O)COc1cccc2c1CCC(C/C=N/OC(c1ccccc1)c1ccccc1)C2 |
CHEMBL494 | CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O |
CHEMBL11007 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1 |
CHEMBL1163355 | COc1ccc(Cc2ccc(OC)c(C3SC4C(=NOC4c4ccc(F)cc4)N3c3ccc(F)cc3)c2)cc1C1SC2C(=NOC2c2ccc(F)cc2)N1c1ccc(F)cc1 |
CHEMBL11009 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccncc2)c1 |
CHEMBL10695 | CO[C@H]1C(=O)N2C(C(=O)O)=C(CF)CS(=O)(=O)C12 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.