chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10770 | O=c1oc(Nc2ccccc2I)nc2cc3ccccc3cc12 |
CHEMBL10771 | CCC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10772 | O=C(O)CCC/C=C/C[C@H]1[C@H](COCc2ccccc2)C2CC1(c1ccc(F)cc1)CO2 |
CHEMBL10854 | COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C |
CHEMBL10792 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccc(N4CCOCC4)cc3)C(=O)O)cc2)cc1 |
CHEMBL10793 | CN(C(=O)C1CCCCC1)[C@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1 |
CHEMBL10794 | COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1 |
CHEMBL10869 | CSC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O |
CHEMBL10809 | COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O |
CHEMBL10810 | CC(C(=O)O)c1ccc2c(c1)C(=O)Nc1ccccc1O2 |
CHEMBL10811 | Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)NC4CC4)c3)cc2)C(=O)O)c(C)c1 |
CHEMBL10890 | CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)OCc1ccccc1 |
CHEMBL10582 | CC(C)(C)C(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10583 | CN1CCC(Oc2cccnc2)C1 |
CHEMBL10584 | CC(C)N1CCC(Oc2cccnc2)C1 |
CHEMBL10585 | C1=C(c2ccnnc2)C2CC[C@H](CC1)N2 |
CHEMBL10586 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)CSc2ccccc2)cc1OC |
CHEMBL10587 | CCCCCCCCCCC/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O |
CHEMBL10855 | CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C)nc32)CC1 |
CHEMBL10857 | CC(=O)N(C)CC#CCN1CCC(O)C1 |
CHEMBL10606 | O=C(O)Cc1ccc2c(c1)Oc1ccccc1NC2=O |
CHEMBL10607 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2)cc1 |
CHEMBL10870 | Cc1c(O)ccc2c1CCc1c(C)c(O)cc(CO)c1-2 |
CHEMBL10871 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)NCc3ccccc3)C(=O)O)cc2)c1 |
CHEMBL10872 | CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1 |
CHEMBL10873 | C=CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O |
CHEMBL10630 | COc1c(Cl)c(O)c(C=O)c(OC)c1Cl |
CHEMBL10891 | CCOc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1 |
CHEMBL10892 | CC/C(=C(\c1ccccc1)c1cccc(OC(C)=O)c1)c1ccccc1 |
CHEMBL10893 | O=C(/C=C/C(Br)=C/c1ccccc1)C1=C(O)CNC1=O |
CHEMBL10646 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCCC3)C(=O)O)cc2)cc1 |
CHEMBL10647 | NCC(F)(c1ccccc1)c1ccccc1 |
CHEMBL10669 | CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CO |
CHEMBL10670 | CC(CN(CCO)CCO)(c1ccccc1)c1ccccc1 |
CHEMBL10671 | CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1 |
CHEMBL10672 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1 |
CHEMBL10609 | O=C(O)Cc1ccc2c(c1)Oc1ccccc1CC2=O |
CHEMBL10610 | O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(Cl)ccc12 |
CHEMBL10611 | CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CC#N)cc1c2C |
CHEMBL10612 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(OC)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10686 | COc1ccc(CCCc2cc3c(cc2OC)OCO3)cc1 |
CHEMBL3310065 | N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1 |
CHEMBL10631 | CC(C)C(=O)C(O)(Cn1cnnc1)c1ccc(Cl)cc1Cl |
CHEMBL10632 | O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cnnc1)c1ccc(Cl)cc1 |
CHEMBL10633 | Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1S2 |
CHEMBL10634 | Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1O2 |
CHEMBL1163329 | O=C1c2ccccc2-c2nn(CCO)c3cccc1c23 |
CHEMBL10704 | BrCC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL10648 | COc1ccc(CC2=C(c3ccc(Cl)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1 |
CHEMBL10649 | CC(C)[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10650 | N[C@@H](Cc1ccccc1)C(=O)CCC(=O)O |
CHEMBL10651 | C1CCN(CCN2CCN(CCN3CCCCC3)CC2)CC1 |
CHEMBL10728 | CCCC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10729 | N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O |
CHEMBL10748 | O=C(O)COC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2 |
CHEMBL10750 | O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccccc1 |
CHEMBL10752 | C=C(C)[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 |
CHEMBL10753 | COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)O |
CHEMBL10754 | COc1ccc(C(CN)c2ccc(OC)c(OC)c2)cc1OC |
CHEMBL10755 | CC(C)C(O)(Cn1cncn1)C(C)(O)c1ccc(Cl)cc1 |
CHEMBL10687 | COc1ccccc1-c1ccc(COCc2ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c3ccccc3C)c2)o1.[Li+] |
CHEMBL10688 | CN1CCN(CCCN2CCN(C)CC2)CC1 |
CHEMBL1163332 | CN1CCC(c2ccccc2)C1.O=C(O)C(=O)O |
CHEMBL10689 | O=C1CCN1CO |
CHEMBL10690 | O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1P(=O)(O)O)c1ccccc1 |
CHEMBL10773 | O=C(O)Cc1ccc2c(c1)C(=O)Cc1cc(Cl)ccc1O2 |
CHEMBL10705 | COCC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL10707 | CCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(COC(C)=O)CC21 |
CHEMBL10708 | CCC(C)NC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1 |
CHEMBL10795 | CC(C)CC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 |
CHEMBL10731 | C[N+]1(C)CCOC(O)(c2ccccc2)C1 |
CHEMBL10732 | CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccc(C)s2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC21C |
CHEMBL10812 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(Cl)c(F)c3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL10833 | Cc1ccc2c(c1)CC(=O)c1cc(CC(=O)O)ccc1O2 |
CHEMBL10834 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)c(OC)c1 |
CHEMBL10835 | O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 |
CHEMBL10836 | O=C(O)COc1cccc2c1CCC(CC(=O)NN(c1ccccc1)c1ccccc1)C2 |
CHEMBL10837 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(C)(=O)=O)C(=O)O)cc2)c1 |
CHEMBL10775 | COc1cc([C@@H]2c3[nH]c4cc5ccccc5cc4c3C[C@H]3COC(=O)N32)cc(OC)c1O |
CHEMBL10776 | CCCCC(=O)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl |
CHEMBL10777 | CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NS(C)(=O)=O |
CHEMBL3310067 | CONC(=O)[C@H](Cc1cnc(C(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C(C)C)[nH]1)NC(=O)OC(C)(C)C |
CHEMBL10796 | COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)C2CCCCC2)CC1 |
CHEMBL10797 | OCC1CCCN(CCCN2CCCC(CO)C2)C1 |
CHEMBL10798 | O=C(O)Cc1ccc2c(c1)C(=O)Cc1ccccc1O2 |
CHEMBL10800 | CCC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O |
CHEMBL10814 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(CO)c[nH]3)cc2)cc1OC |
CHEMBL10815 | CC(c1ccccc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O |
CHEMBL10816 | CC(=O)NCCc1cccc2ccc3c(c12)C(O)CO3 |
CHEMBL10894 | CCOC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC |
CHEMBL10895 | CC(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 |
CHEMBL11158 | CSc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1 |
CHEMBL11159 | CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)CC1 |
CHEMBL11160 | O=C(O)[C@H]1CSC(Cc2ccccc2O)=N1 |
CHEMBL11161 | Cc1cccc(N2CCN(CCCc3cc(Cl)ccc3OCCc3ccccc3)CC2)n1.O=C(O)C(=O)O |
CHEMBL3310135 | O=C(Cc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1 |
CHEMBL11092 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC |
CHEMBL11093 | CCOCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1 |
CHEMBL11094 | COc1cc(CC(C)N(C)C(C)C)c(OC)cc1I |
CHEMBL11095 | CC(=O)N(C)CC#CCN1CCC(C(=O)O)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.