chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4436032 | CC(=O)CCc1c[nH]c2c(C(N)=O)cc(-c3ccccc3)cc12 |
CHEMBL4436033 | CCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O |
CHEMBL4436034 | CC(C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)Nc1ccc(C(F)(F)F)cc1Cl |
CHEMBL26645 | CCCN1CCN(c2cccc3ccoc23)CC1 |
CHEMBL26747 | CN(C)CCC(=O)N1c2ccccc2N(C)S(=O)(=O)c2ccccc21 |
CHEMBL26748 | Cc1ccc(Oc2ccccc2F)c(CC(=O)O)c1 |
CHEMBL26651 | CCCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O |
CHEMBL26653 | CCc1ccc(O)c(C(=O)c2ccsc2)c1 |
CHEMBL26753 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CC1)C(C)(C)C |
CHEMBL26755 | CC1(Cc2ccccc2)C(S)=Nc2ccc(-c3cccc(Cl)c3)cc21 |
CHEMBL26756 | C/C(=C\c1ccc(Cc2cncs2)cc1)C(=O)O |
CHEMBL26757 | CCc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1 |
CHEMBL26760 | COc1ccc([C@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OC1CCCC1 |
CHEMBL26761 | CNCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL26762 | CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O |
CHEMBL26844 | O=C(NO)c1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 |
CHEMBL26767 | COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OC(C)C |
CHEMBL26769 | CC(N)(Cc1cc(O)c(O)cc1O)C(=O)O |
CHEMBL26850 | Cc1[nH]c2ccccc2c1C1=CCN(C)CC1 |
CHEMBL26851 | CCCC(=O)NNc1ccccc1 |
CHEMBL26852 | CNP1(NC)=NP(NC)(NC)=NP(N2CC2)(N2CC2)=NP(NC)(NC)=N1 |
CHEMBL26853 | COc1ccccc1N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1 |
CHEMBL26484 | CCCNC1CCc2ccccc2C1 |
CHEMBL26485 | O=C(NCc1ccccn1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2 |
CHEMBL26486 | CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)Cc1ccccc1)C(O)C(=O)O)C(C)C |
CHEMBL27430 | Cc1ccc(NC(=O)c2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1 |
CHEMBL27431 | Cc1nn(-c2cccc(N)c2)c2oc3cc(OCCc4ccccc4)ccc3c(=O)c12 |
CHEMBL27432 | CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(CC3CCc4ccccc4C3)CC2)cc1 |
CHEMBL27513 | COc1ccc2c(c1)OCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1 |
CHEMBL4436088 | Nc1c(C2=NCCN2)cnn1-c1ccc(Cl)cc1 |
CHEMBL27519 | NC(CS)CC1CCCC(C(=O)O)C1 |
CHEMBL27520 | CC[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |
CHEMBL27521 | Cc1cc2c(cc1Cl)N(C(=O)CN1CCN(CCO)CC1)c1ccccc1N(C)S2(=O)=O |
CHEMBL27522 | OC[C@@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@@H]2CC[C@H]1O)OCO5 |
CHEMBL27617 | COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)c1 |
CHEMBL27626 | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 |
CHEMBL27627 | c1ccc(COc2ccccc2-c2nc3ccc[nH]c-3n2)cc1 |
CHEMBL27628 | CCCCc1nc2cccnc2n1-c1ccc(CCO/C(O)=C2\C(C(C)C)=NC(C)=C(C(=O)Nc3cccnc3)C2c2ccccc2Cl)cc1 |
CHEMBL27724 | COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OC |
CHEMBL27725 | CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)cc1 |
CHEMBL27635 | COc1ccc2c(c1)c1c3ncccc3ccc1n2C |
CHEMBL27728 | CCCCN1CC2(CCN(CCc3c[nH]c4ccccc34)CC2)OC1=O |
CHEMBL27729 | CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O |
CHEMBL27730 | Oc1ccc2c(c1)CNCC2 |
CHEMBL27731 | CCc1ccc(SC)c(C(O)c2ccc(Cl)cc2)c1 |
CHEMBL1163532 | CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCOC)cc2Cl)cc1 |
CHEMBL27734 | COc1ccc2c(c1)c(O)c(C(=O)Nc1nn[nH]n1)n2-c1ccccc1 |
CHEMBL27735 | O=C(O)CNCc1ccc(CP(=O)(O)O)cc1 |
CHEMBL27821 | Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)c(Cl)c4)C(=O)O)cc3)cnc2n1 |
CHEMBL27822 | COc1ccc2[nH]c3ccc4cnccc4c3c2c1 |
CHEMBL4436164 | O=S(=O)(F)/C=C/c1cccc(F)c1 |
CHEMBL4436165 | CC(C)(N)[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1 |
CHEMBL4436166 | CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
CHEMBL4436167 | Cc1cn([C@H]2C[C@H](n3cc(CCOC(=O)CCC(=O)O[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O |
CHEMBL4436168 | Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1Cl |
CHEMBL4436169 | COc1ccc(C(=O)CNc2ccc3oc(=O)ccc3c2)cc1 |
CHEMBL4436170 | CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O |
CHEMBL4436171 | COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN3CCN(C)CC3)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
CHEMBL4436172 | O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)NOCc1ccccc1 |
CHEMBL4436173 | Cc1cc(C(=O)O)c2c(C3CC3)nn(-c3ccc(Cl)cc3)c2n1 |
CHEMBL4436174 | COc1ccc2c(=O)c(OC(=O)C(C)(C)C)c(-c3ccc4c(c3)OCO4)oc2c1 |
CHEMBL4436175 | O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1 |
CHEMBL27744 | CCCCCCCCNc1ccc(C(=O)OCC)cc1 |
CHEMBL27745 | CCCCCCNc1ccc(C(=O)O)cc1 |
CHEMBL27826 | OC(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL4436191 | C[C@H]1[C@@H](O)CC[C@@]2(C)CCCC[C@]12O |
CHEMBL4436192 | CC(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F |
CHEMBL4436193 | CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O |
CHEMBL4436194 | C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc2C1=O)(C(=O)NO)S(C)(=O)=O |
CHEMBL4436195 | Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCCNC4)c3)ccc2Cl)co1 |
CHEMBL4436196 | CN(C)C(=O)c1ccc(-n2ccc3cnc(N)nc32)cc1C#CC(C)(O)c1nccs1 |
CHEMBL4436197 | COc1cccc([C@@H](CCN2CCOCC2)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1 |
CHEMBL4436198 | C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1 |
CHEMBL4436199 | N#Cc1cnn(C(=O)N2CCCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1 |
CHEMBL4436200 | COc1cc(C(F)(F)F)nc2ccc(COc3ccc(OCc4ccc(F)cc4)c(/C=C(\CC4CC4)C(=O)O)c3)cc12 |
CHEMBL27827 | CS(=O)(=O)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL27829 | C/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)O |
CHEMBL3310321 | COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)cc(F)c32)[C@H]1c1cccc(Cl)c1F |
CHEMBL27750 | Cc1ccccc1-c1cc(NCc2cncn2C)ccc1C#N |
CHEMBL27833 | COc1cc(/C=C(\Cl)C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccccc1 |
CHEMBL27834 | N#Cc1c2n(c3c(N4CCN(CC(=O)c5ccccc5)CC4)ncnc13)CCCC2 |
CHEMBL27835 | CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1 |
CHEMBL3310452 | C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(OC)cc1OC1CCCCO1 |
CHEMBL26621 | CC1(C)C(=O)Nc2cc3[nH]c(/C=C/c4cccnc4)nc3cc21 |
CHEMBL26622 | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccs1 |
CHEMBL26623 | CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 |
CHEMBL26624 | CC(=O)N1Cc2c(O)c3c(c(O)c2[C@H](OC2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O |
CHEMBL26625 | Cc1nc(O)c2c(cc(-c3ccc(F)nc3F)c3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C |
CHEMBL4436219 | OC[C@@H]1CCCN1c1nc(NCCc2ccccc2)c2ccccc2n1 |
CHEMBL4436220 | CCCn1nnc2c(Br)cccc21 |
CHEMBL4436221 | O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2Cc2ccc(Br)cc2)cc([N+](=O)[O-])c1 |
CHEMBL26726 | NCCc1c[nH]c2c(O)cc(O)cc12 |
CHEMBL26631 | O=CC(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccccc1 |
CHEMBL26634 | COc1cccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccc(OC)cc2O)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)c1 |
CHEMBL26733 | C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-] |
CHEMBL26734 | CCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO |
CHEMBL26735 | NC[C@H]1COC(c2ccccc2)(c2ccccc2)O1 |
CHEMBL26736 | NC1CCc2cc(O)c(O)cc2C1 |
CHEMBL26737 | CN1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL26741 | Cc1cccc(NC(=O)Nc2ccc3cncnc3c2)c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.