chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4293951 | COc1cc(Sc2c[nH]c3ccc(-c4ccco4)cc23)cc(OC)c1OC |
CHEMBL4293952 | NS(=O)(=O)c1ccc(-c2ncc(CSc3ccccc3)[se]2)cc1 |
CHEMBL4293953 | O=C1C(=O)N(CCCOC(=O)c2cn(C3CC3)c3cc(N4CCN(CCCN5C(=O)C(=O)c6ccccc65)CC4)c(F)cc3c2=O)c2ccccc21 |
CHEMBL4293954 | COc1ccc(CCNC(=O)NC(=O)c2ccc(C(N)c3ccccc3)cc2)cc1 |
CHEMBL4294030 | CCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O |
CHEMBL4294031 | CCOC(=O)c1cnc(N2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4294032 | C[C@@H](Oc1cncc(-c2cnc(N(C)C)nc2)c1)c1c(Cl)ccc(F)c1Cl |
CHEMBL4294033 | O=P(O)(O)C(O)(CNc1ncc2ccccc2n1)P(=O)(O)O |
CHEMBL4294034 | O=c1ccc2ccc(OCCCCCCBr)cc2o1 |
CHEMBL4294109 | O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 |
CHEMBL4294110 | S=C(N/N=C/c1ccccc1)Nc1cccc2ccccc12 |
CHEMBL4294111 | CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(OC(C)=O)C(C)(OC)CC1 |
CHEMBL4294112 | Fc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1 |
CHEMBL4294195 | COc1ccc2c(c1OC)C(OC)N(C)c1c-2ccc2cc3c(cc12)OCO3 |
CHEMBL4294196 | O=C(CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)Nc1ccc(O)cc1 |
CHEMBL4294197 | Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1 |
CHEMBL4294198 | COC(=O)CS(=O)(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C |
CHEMBL4294293 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](c2ccc(F)cc2)C1 |
CHEMBL4294294 | c1cc(C2=N[C@H]3c4ccccc4C[C@H]3O2)nc(C2=N[C@H]3c4ccccc4C[C@H]3O2)c1 |
CHEMBL4294295 | CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O |
CHEMBL4294296 | C[C@@H](O)CC/C=C/CCC/C=C/C=C/C(=O)N/C=C/C(=O)NC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2C(=O)[C@H](CNC1=O)NC2(C)C |
CHEMBL4294297 | Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCC1CCCO1 |
CHEMBL4294298 | COc1cccc(CCNC(=O)C(=O)Nc2ccc(Cl)cc2)c1 |
CHEMBL4294299 | NCCCCCCCCOc1ccc2ccc(=O)oc2c1 |
CHEMBL4294385 | CCCCNc1nc(N)nc2c1CN(Cc1ccc(C(F)(F)F)cc1)CC2 |
CHEMBL4294386 | COCCN(CC(O)Cn1c2cc(F)ccc2c2c(F)cccc21)S(C)(=O)=O |
CHEMBL4294387 | CC(F)(F)c1nc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)cs1 |
CHEMBL4294388 | O=C(O)c1cccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 |
CHEMBL4294473 | CC(=O)Oc1ccccc1C(=O)Oc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1 |
CHEMBL4294474 | CC(C)=CCC1=C(OCc2cn(C3CCN(C(=O)OC(C)(C)C)CC3)nn2)C(=O)c2ccccc2C1=O |
CHEMBL4294475 | Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3cc(C)nn3C)c2=O)on1 |
CHEMBL4294476 | O=C(NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(Cl)ccc1O |
CHEMBL4294477 | CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N |
CHEMBL4294565 | CN1CCN(c2cc(NC(=O)CCCC(=O)O)ncn2)CC1 |
CHEMBL4294566 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(CCOC(=O)/C=C/c3ccccc3)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4294567 | COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc([N+](=O)[O-])cn23)CC1 |
CHEMBL4294568 | CC(C)=CCC12OC(C)(C)C3CC4(Oc5c(c(O)cc6c5C(C)(C)[C@H](C)O6)C(=O)C4=CC31)C2=O |
CHEMBL4294569 | Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cl)cc2)n1 |
CHEMBL4294571 | Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c1 |
CHEMBL4294651 | CCn1c2ccccc2c2cc(C(=O)c3cccc4c3CCCN4)ccc21 |
CHEMBL4294652 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(CN4CCN(Cc5cn(CCOCCOCCOc6ccc7c(=O)cc(-c8ccccc8)oc7c6)nn5)CC4)nn3)ccc12 |
CHEMBL4294653 | COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(OCCCCCCNC(C)=O)cccc23)cc1 |
CHEMBL4294654 | CCn1c(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4294655 | O=C(Nc1ccnc(Cl)c1)Nc1cc(C(F)(F)F)ns1 |
CHEMBL4294656 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2Cl)c1 |
CHEMBL4294657 | CN/C(N)=N\C(=O)Nc1nc(Cc2ccc3c(c2)OCO3)cn1C |
CHEMBL4294742 | COC(=O)C[C@H](c1cccc(O)c1)c1oc(CSc2ccccc2OC)cc(=O)c1O |
CHEMBL4294743 | CCC(=O)N[C@H]1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1 |
CHEMBL4294744 | O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(F)c2F)CC1 |
CHEMBL4294745 | CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1S |
CHEMBL4294746 | Nc1oc2cnccc2c1Nc1cncc(Cl)c1 |
CHEMBL4294817 | CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(NCCO)nc21)c1ccccc1 |
CHEMBL4294818 | O=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12 |
CHEMBL4294819 | CCC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4294820 | Cc1cc(-c2nccc3c(Nc4ccc(F)cc4)c(N)oc23)ccn1 |
CHEMBL4294821 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(Cc3ccccc3)nn1)=C\CC[C@@]1(C)O[C@H]21 |
CHEMBL4294822 | CSC[C@H](NC(=O)C1CCCCC1)C(=O)O |
CHEMBL4294823 | COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NCC(=O)O)ccc5[nH]4)cc3F)cc2)cc1Br |
CHEMBL4294907 | Cc1ccc2[nH]c(=O)c(-c3nc4cc(F)ccc4[nH]3)cc2c1 |
CHEMBL4294908 | CCCSc1nc(N2CCN(C)CC2)c2ncc(=O)n(Cc3ccccc3)c2n1 |
CHEMBL4294909 | COc1ccc2oc(C(=O)OCC(=O)c3ccc(C)s3)c(C)c2c1 |
CHEMBL4294910 | COc1cc(-c2nc(N)n(CC(=O)Nc3ccc(/C(C)=N\O)cc3)n2)cc(OC)c1OC |
CHEMBL4295002 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1\C=COC1=O |
CHEMBL4295003 | CC(C)n1cc(-c2csc(-c3cncc(NC(=O)C4CC4)c3)c2)cn1 |
CHEMBL4295004 | O=C(O)Cc1ccc2oc(-c3ccc(NC(=S)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1 |
CHEMBL4295005 | Cc1cccc(C(=O)n2nc(C)c(Cl)c2C)c1 |
CHEMBL4295006 | C[C@]12C[C@@]34C=C(c5cc6ccccc6c6ccccc56)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 |
CHEMBL4295007 | Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5cccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)c5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4295008 | CN(C)CCOC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1 |
CHEMBL4295091 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC(=O)O)=C2c1ccccc1 |
CHEMBL4295092 | CC(C)CC1C2=C(Oc3c(C(=O)CCc4ccccc4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O |
CHEMBL4295093 | Cc1ccc(OCc2ccccn2)c(-c2ccccc2)n1 |
CHEMBL4295094 | CCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)nc(N)n2CCCc1ccccc1.Cl |
CHEMBL4295095 | O=c1[nH]c(SCCCc2ccccc2)nc2ccccc12 |
CHEMBL4295096 | O=C(Nc1cc(C(F)F)ns1)Nc1cc(F)ncc1CO |
CHEMBL4295097 | COc1ccc2c(c1)c(/C=C1\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C1=O)[C@@H]45)cn2Cc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1 |
CHEMBL4295172 | O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3cccc(F)c3)cc21)c1ccccc1 |
CHEMBL4295173 | Cl.Cl.Cl.Cl.N=C(N)c1ccc(NCCOCCNc2ccc(C(=N)N)cc2N)c(N)c1 |
CHEMBL4295174 | CC(C)CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO |
CHEMBL4295175 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccco2)CC12CC2 |
CHEMBL4295253 | O=C(O)c1ccnc(-c2cn(C3CCc4c(F)cccc43)cn2)c1 |
CHEMBL4295254 | O=[N+]([O-])c1ccc(C(Nc2cccc3ccccc23)P(=O)(O)O)cc1 |
CHEMBL4295255 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N... |
CHEMBL4297084 | CC=CCC(C(=O)O)c1ccc(-c2ccccc2)cc1 |
CHEMBL4297253 | COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@H](C)CCCC(C)C)C2)c1Cl |
CHEMBL4297369 | CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 |
CHEMBL4297371 | [2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C)n(C)c1=O |
CHEMBL4297375 | Cc1cnc(C[S@@+]([O-])c2nc3ccccc3[n-]2)c(C)c1OCC1COC(C)(C)OC1.[Na+] |
CHEMBL4297376 | Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12 |
CHEMBL4297377 | CCC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.[Na+] |
CHEMBL4297619 | O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 |
CHEMBL4297621 | C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12 |
CHEMBL4297623 | NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1 |
CHEMBL4297625 | CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2 |
CHEMBL4293955 | COc1ccc(CN(C(=O)CSc2nncs2)c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4293956 | CNC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2 |
CHEMBL4293957 | O=C(CCCCCn1[se]c2ccccc2c1=O)NO |
CHEMBL4293958 | CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@](C)(CO)C=C3CC[C@@H]2C1(C)C |
CHEMBL4294035 | CN(C)[C@H]1CC[C@H](Nc2ncnc3cscc23)CC1 |
CHEMBL4294036 | CSc1ccc(/C=C\[N+](=O)[O-])cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.