chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL1163296 | NCCC[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]1CCCN1C(=O)[C@@H](N)CS)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)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@... |
CHEMBL9871 | Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O |
CHEMBL9873 | COc1ccc(Oc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9655 | CC(C)COc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9656 | CCCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL471 | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL9736 | C[C@@]1(CCc2ccccc2)CC2C3Cc4ccc(O)c5c4C2(CCN3CC2CCC2)C(O5)C1=O |
CHEMBL9737 | O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1 |
CHEMBL1163274 | COc1cc(C(=O)OC/C=C/COC(=O)c2ccc(O)c(OC)c2)ccc1O |
CHEMBL9495 | COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)(C)C)cc1 |
CHEMBL9496 | CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1cccc2c1CCCC2)C1CCCC1 |
CHEMBL9549 | CCN(CC)c1c(N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)c(=O)c1=O |
CHEMBL9857 | COc1c(C)cnc(C[S+]([O-])c2nc3ccccc3n2C(C)OC(C)=O)c1C |
CHEMBL9612 | CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CC[C@@H]2CCOc3cccc1c32 |
CHEMBL9613 | Cc1cn(C2CC(O)C(CNC(=O)CI)O2)c(=O)[nH]c1=O |
CHEMBL1163280 | N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 |
CHEMBL9614 | CCCC(C)/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O |
CHEMBL9635 | CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(Cl)cc1)CN2 |
CHEMBL9637 | Oc1ccc(/N=C(\S)Nc2ccc(O)cc2)cc1 |
CHEMBL9638 | COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC |
CHEMBL9639 | O=[N+]([O-])c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9640 | Cc1cc(C2CCCC2)nc2c(C3CCCC3)cccc12 |
CHEMBL3309645 | COc1ccc(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)cc1OC |
CHEMBL9739 | O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCOCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl |
CHEMBL9812 | COCCOC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL9550 | COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1NS(C)(=O)=O)CCCN2 |
CHEMBL9551 | COc1ccc(/C=C/CN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL9552 | CCOc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9497 | O=C(c1cccc(Cl)c1)c1ccc2n1CCC2C(=O)O |
CHEMBL3309974 | CC1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(CO)=CCO[C@@H]4[C@H]3C[C@H](O)[C@@H]12 |
CHEMBL9615 | O=C1c2ccccc2CCCC1CCN1CCC(Oc2ccccc2)CC1 |
CHEMBL9694 | COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3OC)nc2cc1OC(F)F |
CHEMBL9695 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(OC)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL9696 | O=C1CC(CN2CCC(Oc3ccccc3)CC2)CCc2ccccc21 |
CHEMBL9697 | OCCOC1(C2=NCCN2)COc2ccccc2O1 |
CHEMBL9714 | CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL9716 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)C)C(C)C)C(=O)O |
CHEMBL9717 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(C#N)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL9718 | C(#Cc1ncnc2c1ncn2Cc1ccccc1)c1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL9719 | C(#Cc1ncnc2c1ncn2C1CCCCO1)c1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL9720 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4c(F)c(F)c(F)c(F)c4F)cc3)[nH]c2n(CCC)c1=O |
CHEMBL9721 | CCCCCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL9603 | c1ccc(CSc2nc3ccccc3n2CCN2CCOCC2)nc1 |
CHEMBL9604 | CC(C)Oc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9605 | CCCC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2 |
CHEMBL9606 | Clc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL9824 | CCC(CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
CHEMBL9825 | CC[S+](CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C.[I-] |
CHEMBL9827 | CCCCCCCOc1ccc(CC[C@@](N)(CO)CCC)cc1 |
CHEMBL485 | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 |
CHEMBL9906 | COc1cc(C2=Cc3ccccc3C3=NCCCN23)cc(OC)c1OC |
CHEMBL9682 | O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/C2CCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl |
CHEMBL9683 | CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1 |
CHEMBL9684 | C[Si](C)(C)c1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1 |
CHEMBL9685 | COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 |
CHEMBL3310015 | Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccccc2)cc1 |
CHEMBL9907 | NC(Cc1cc(O)no1)C(=O)O |
CHEMBL9908 | COc1cc2c(cc1OC)C(COCCN1CCN(c3ccccc3OC)CC1)OCCC2 |
CHEMBL9909 | CC(C)(C)C(=O)Oc1coc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1=O |
CHEMBL9670 | Cc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL3309995 | Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21 |
CHEMBL9686 | CN(C)CCNC(=O)c1cccc2cc(-c3ccccc3)cnc12 |
CHEMBL9764 | COC(=O)CCC(=O)OCn1c([S+]([O-])Cc2ccccn2)nc2ccccc21 |
CHEMBL9765 | CC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2 |
CHEMBL9766 | COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12 |
CHEMBL9767 | CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1 |
CHEMBL71 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 |
CHEMBL3310016 | Cc1ccc([C@@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccccc2)cc1 |
CHEMBL9671 | CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3c(C)ccc1c23 |
CHEMBL9672 | CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCO)C3CCC12 |
CHEMBL9674 | CCCCCCCN(C)/N=N/c1ccc(C(=O)O)cc1 |
CHEMBL9749 | Cc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c(N)c1C(C)O |
CHEMBL9842 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2CCN2CCCCC2)c1C |
CHEMBL9843 | COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL9844 | CN(CCc1ccc2c(c1)OCO2)CC1CCCc2c(O)cccc21 |
CHEMBL9845 | COc1ccnc(C[S+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC |
CHEMBL3309982 | COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)c(OC)c1 |
CHEMBL9750 | O=Nc1c(O)[nH]c2c3c(c([N+](=O)[O-])cc12)CCCC3 |
CHEMBL72 | CNCCCN1c2ccccc2CCc2ccccc21 |
CHEMBL44 | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 |
CHEMBL9752 | CCCCCCCc1c(O)noc1CC(N)C(=O)O |
CHEMBL9753 | CCN(C)CC(C(=O)Nc1c(C)cccc1C)N(C)CC |
CHEMBL9828 | C=COC(=O)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21 |
CHEMBL9829 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2CSc2ccccc2)c1C |
CHEMBL10014 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4cc5ccccc5s4)cc3c2O)cc1 |
CHEMBL10015 | CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1c(Br)cc(N(C)C)cc1OC |
CHEMBL10016 | COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1 |
CHEMBL10017 | C[C@@H]1CC[C@H]2[C@@H](C)C(CC(O)(COC(=O)CCC(=O)O)CC3OC4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)C46OO5)OC3O[C@]4(C)CCC1C32OO4 |
CHEMBL10092 | COc1ccc(Cn2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3cc(OCc4ccccc4)ccc32)cc1 |
CHEMBL3309983 | COc1ccc(OC)c(Cc2nc3ccccc3c3nc(N)nn23)c1 |
CHEMBL9830 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC)cccc12 |
CHEMBL9831 | COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCO2 |
CHEMBL1783422 | O=C1NCC(=O)N(Cc2ccco2)[C@H]1Cc1c[nH]c2ccccc12 |
CHEMBL9910 | COc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9913 | CCOC(=O)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21 |
CHEMBL9846 | CCOC(=O)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL10165 | O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1/C=C/Br |
CHEMBL10166 | O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10167 | CC(C)C(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10168 | COc1ccccc1N1CC(O)=C(C(=O)Nc2ccc(OCCCCCCCC(=O)O)cc2)C1=O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.