chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11206 | CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC(C)O)cc3)[nH]c2n(CC)c1=O |
CHEMBL10930 | CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@H]([C@@H](OC(C)=O)[C@@H]3[C@@H]4CN(C(=O)C(F)(F)F)[C@@H]4CC[C@@]3(C)[C@H]1OC(C)=O)C2(C)C |
CHEMBL10931 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1 |
CHEMBL11223 | CCC(=C(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)c1ccccc1 |
CHEMBL11224 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(Cl)[nH]3)cc2)cc1OC |
CHEMBL11225 | CC/C(=C(/c1ccccc1)c1ccc(OC(C)=O)cc1)c1ccccc1 |
CHEMBL10950 | CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)C(C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC21C |
CHEMBL11242 | CC(NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)P(=O)(O)O |
CHEMBL11243 | O=c1cnn(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11244 | O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O |
CHEMBL10971 | CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 |
CHEMBL3310097 | COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CC2)c1=O |
CHEMBL11263 | CC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cn1 |
CHEMBL11264 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F |
CHEMBL11265 | COc1cccc2c1CC1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 |
CHEMBL11266 | O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 |
CHEMBL11267 | CCCCCCCN(CCCCCSc1nc2c([nH]1)-c1ccccc1OCOc1ccccc1-2)C(=O)Nc1ccc(F)cc1F |
CHEMBL11268 | N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1 |
CHEMBL4559955 | CN(Cc1cc[nH]n1)C(=O)C1COc2ccccc2C1 |
CHEMBL4559956 | COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCF)CC4)cc3n2)cc1Cl |
CHEMBL4559957 | N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc(-c3cn[nH]c3)cc2)C2CCC2)c(Cl)c1 |
CHEMBL4559958 | O=C(NCCc1ccccc1)Oc1cc(=O)oc2ccccc12 |
CHEMBL4559959 | CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3ccnn3c2)c1 |
CHEMBL4559960 | O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCC(F)CF)cc1)NO |
CHEMBL4559961 | CNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1 |
CHEMBL4559962 | CC(=O)Nc1ccc2c(-c3cccc(C(F)(F)F)c3)ccnc2c1O |
CHEMBL4559963 | CCCNC(=O)c1nnn(-c2ccccc2OC)c1C |
CHEMBL4559964 | CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(Cc6ccc(F)c(F)c6)CC5)CC4)cc3)oc2c1 |
CHEMBL4559965 | Cc1c(C(O)CN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O |
CHEMBL4559966 | S=c1sc(Nc2ccc(Oc3ccccc3)cc2)nn1CN1CCN(c2ncccn2)CC1 |
CHEMBL10934 | CCC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL1163348 | O=C(O)C[C@H]1CCCN1 |
CHEMBL11011 | CCNS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1 |
CHEMBL11012 | O=C(OCN1C(=O)CC1S(=O)(=O)c1ccccc1)c1ccccc1 |
CHEMBL11013 | O=C(O)CCC/C=C/C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CC1(c1ccc(-c3ccccc3)cc1)CO2 |
CHEMBL10951 | COc1ccc(CC2=C(c3ccc(C)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1 |
CHEMBL10952 | O=C(O)C(CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 |
CHEMBL10953 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCc3ccccc3)C(=O)O)cc2)cc1 |
CHEMBL10954 | CCCCCCCN(CCCCCSc1nc(C2CCCCC2)c(C2CCCCC2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11034 | COc1cccc(C2=N[C@@H](C(=O)O)CS2)c1O |
CHEMBL11035 | CC(O)C1=CCCN(NC(=O)c2ccccc2)C1 |
CHEMBL10972 | N#Cc1ccc(COC[C@@H]2C3CC(c4ccc(F)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 |
CHEMBL10973 | O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1c1nn[nH]n1)c1ccccc1 |
CHEMBL10975 | CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL11059 | CC(=O)OC[C@H]1CCCN1CC#CCN(C)C(C)=O |
CHEMBL10995 | CCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CC)c1=O |
CHEMBL10996 | COc1ccc(CC2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1 |
CHEMBL10997 | CCC(=C(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1 |
CHEMBL10998 | COCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1 |
CHEMBL11014 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2cnc3ccccc3c2)c1 |
CHEMBL11107 | CCCNC(=O)Nc1cccc(-c2ccc(OC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1 |
CHEMBL88 | O=P1(N(CCCl)CCCl)NCCCO1 |
CHEMBL11109 | CCCCOc1nc(C(Cl)(Cl)Cl)c(Cl)c(O)c1Cl |
CHEMBL11036 | CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CCC)c1=O |
CHEMBL11038 | Cc1ccc(C)n1Nc1ccc(N(CCO)CC(C)O)nn1 |
CHEMBL11039 | CC/C(=C(\Cc1ccccc1)c1ccc(OCN2CCOCC2)cc1)c1ccccc1 |
CHEMBL11130 | O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCOCCO |
CHEMBL11060 | COC(=O)/C=C/CNC(=O)[C@@H](CC(C)C)NC(C)=O |
CHEMBL11062 | CC(=O)N(C)CC#CCN1CCC[C@H]1CF |
CHEMBL11063 | CC(=O)N(C)CC#CCN1CCC1 |
CHEMBL11064 | CC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 |
CHEMBL11065 | CCCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21 |
CHEMBL3310130 | Cn1nc(NC(=O)Cc2ccccc2)c(-c2ccncc2)c1-c1ccc(F)cc1 |
CHEMBL11084 | CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)C(=O)C(F)(F)F |
CHEMBL4559977 | CCN1CCN(CC(C)CNc2ccncc2Cl)CC1 |
CHEMBL4559978 | Cc1nc(NC(=O)c2cnn(C)c2)sc1Cc1ccccc1Cl |
CHEMBL11085 | CC1CC=CCN1NC(=O)c1ccccc1 |
CHEMBL11086 | CC1=C(C)CN(NC(=O)c2ccccc2)CC1 |
CHEMBL11087 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccccn2)c1 |
CHEMBL3310231 | Cc1nc(NC(=O)C2CCCCC2)c(C)c(C)c1O |
CHEMBL11110 | CC(C)NC(=O)N(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN1CCOCC1 |
CHEMBL11207 | Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)NC(C)C)c3)cc2)C(=O)O)c(C)c1 |
CHEMBL11208 | O=C(O)CC[C@H]1CSC(c2ccccc2O)=N1 |
CHEMBL1163360 | COc1cc2c(cc1OC)C(CCc1cc(F)ccc1F)N(CCNC(=O)Nc1cc(C)nc3ccccc13)CC2 |
CHEMBL3310294 | N#CC1(c2cc(C[C@H](O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 |
CHEMBL11131 | O=C1OC(O)(c2ccccc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2 |
CHEMBL11134 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCc2ccncc2)c1 |
CHEMBL11226 | CC(=O)SCC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)C(C)c1ccccc1 |
CHEMBL11227 | CC(c1ccc(O)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O |
CHEMBL11154 | CCn1c(=O)c2nc(-c3cccc(S(=O)(=O)O)c3)[nH]c2n(CC)c1=O |
CHEMBL11155 | COc1ccc(CCNCC(O)COc2ccc(-c3nccs3)cc2)cc1OC |
CHEMBL11156 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(=O)(=O)C(C)C)cc2)c1 |
CHEMBL4559990 | Cc1cc(C)c(C#N)c(N2CCOCC(CO)C2)n1 |
CHEMBL4559991 | O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccccc3)nn2)cc1 |
CHEMBL4559992 | C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cccs3)cc2)nc1C |
CHEMBL4559993 | COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C |
CHEMBL4559994 | O=c1c2nncn2c2cnc(Nc3ccc(N4CCN(C5CCCC5)CC4)cc3)nc2n1C1CCCC1 |
CHEMBL4559995 | CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |
CHEMBL4559996 | OC[C@H]1O[C@@H](n2cnc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4559997 | CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCCN(C)C)nc12 |
CHEMBL11157 | Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O |
CHEMBL3310131 | Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1 |
CHEMBL11176 | COC(=O)c1cccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)c1 |
CHEMBL11177 | C=CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC=C)c1=O |
CHEMBL11178 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cn2)cc1OC |
CHEMBL11211 | O=C(O)COc1cccc2c1CCCC2CCC(=O)NN(c1ccccc1)c1ccccc1 |
CHEMBL11212 | CCOC(=O)C1CCCN(CC#CCN(C)C(C)=O)C1 |
CHEMBL10935 | COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OC)cc2)cc1 |
CHEMBL10936 | OC1(c2ccc(-c3ccc(C4(O)CN(CCBr)CCO4)cc3)cc2)CN(CCBr)CCO1 |
CHEMBL3310295 | N#CC1(c2cc(C[C@@H](O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.