chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4285911 | Clc1ccc(COc2cncc(-c3cnc4[nH]ccc4c3)c2)c(Cl)c1 |
CHEMBL4285988 | CCCCN1CCC(CNC(=O)c2ccc3cccc(O)c3n2)CC1 |
CHEMBL4285989 | Clc1ccc(CN[C@@H]2C[C@H]2c2ccccc2)cc1 |
CHEMBL4285990 | O=C(NCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1cc(Cl)ccc1O |
CHEMBL4285991 | c1cc(CN2CCCCC2)cc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)c1 |
CHEMBL4285992 | CCOC(=O)C1=C(NN=C(C(C)=O)C(C)=O)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4286069 | FC(F)(F)c1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4286070 | O=C1/C(=C/c2cn(Cc3ccc(OCc4ccccc4)cc3)c3ccccc23)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4286071 | CCOC(=O)c1nn(C)c2c1C(C)Cc1cnc(Nc3ccccc3)nc1-2 |
CHEMBL4286072 | COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1F.Cl |
CHEMBL4286073 | COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 |
CHEMBL4286149 | NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(C4CCCCC4)cc3)no2)c1F |
CHEMBL4286150 | N[C@H]1Cc2ccc(cc2)Oc2cc(ccc2O)CCCNC1=O |
CHEMBL4286151 | O=C(N/N=C1/c2cc(Br)cnc2-n2cccc21)c1ccco1 |
CHEMBL4286152 | CCCCCn1cnc2c3ccccc3c3c(c21)CCC(C)(C)O3 |
CHEMBL4286240 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CC1 |
CHEMBL4286241 | C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1 |
CHEMBL4286242 | CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)n(CCC)c1=O |
CHEMBL4286243 | NC(=O)c1nc[nH]c1N/N=N/CCc1ccccc1 |
CHEMBL4286244 | CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2c(C3CC3)cccc21 |
CHEMBL4286245 | O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(F)c(Cl)c2)c1=O |
CHEMBL4286246 | COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N |
CHEMBL4286247 | CC1(C)CC=C(c2ccc3oc4nc(N)c(C(=O)O)cc4c(=O)c3c2)CC1 |
CHEMBL4286248 | COc1cc(OC)c2c(=O)c(OCCCCOc3ccccc3/C=C/C(=O)/C=C/c3ccco3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 |
CHEMBL4286249 | CC(C)(C)[C@@H]1NCCC2C=C(c3nc4c(C(=O)O)cc(F)cc4[nH]3)SC21 |
CHEMBL4286250 | CCNC(=O)c1ccc(-c2coc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc3c2=O)cc1 |
CHEMBL4286337 | COc1cc2ccc(=O)oc2c(OC)c1OCCC(C)(C)O |
CHEMBL4286338 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/CCC)[C@]4(CO4)[C@@H]3C[C@H]12 |
CHEMBL4286339 | CCn1c2ccccc2c2cc(C(=O)c3cccc4ncccc34)ccc21 |
CHEMBL4286340 | C=CC(O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(C(O)CC)ccc2OS(=O)(=O)O)c1 |
CHEMBL4286341 | Cc1nn(C(=O)c2ccccc2)c(N)c1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4286342 | O=c1cc(-c2ccc(OCCOCCn3cc(CN4CCN(Cc5cn(CCOCCOc6ccc(-c7cc(=O)c8ccccc8o7)cc6)nn5)CC4)nn3)cc2)oc2ccccc12 |
CHEMBL4286343 | C[C@H](NC(=O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1)C(=O)N[C@@H](C)C(=O)NCCN |
CHEMBL4286428 | O=C(N/N=C/c1ccc(Cl)cc1)N1N=C(c2cccs2)CC1(O)C(F)(F)F |
CHEMBL4286429 | CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccc(Cl)cc3)c21 |
CHEMBL4286430 | CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)nc2)CC1 |
CHEMBL4286431 | COC1CCCc2nc(Nc3ccc4ccccc4n3)sc21 |
CHEMBL4286522 | Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2 |
CHEMBL4286523 | O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12 |
CHEMBL4286524 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)Oc3cccnc3)O2)cc1F |
CHEMBL4286525 | Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)c[n+]1[O-] |
CHEMBL4286526 | Cn1ncnc2c(=O)[nH]nc1-2 |
CHEMBL4286600 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4cccc(CCO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C |
CHEMBL4286601 | COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(=O)NCCNc1c2c(nc3ccccc13)CCCC2 |
CHEMBL4286602 | CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O |
CHEMBL4286603 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(Cl)ccn3)cc2)cc1 |
CHEMBL4286604 | COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3ccccc3C#N)nn2)cc1 |
CHEMBL4286605 | N#Cc1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O |
CHEMBL4286606 | COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccccc4)c3)coc2c1 |
CHEMBL4286687 | COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCCO2 |
CHEMBL4286688 | O=C1C(=O)N(CCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccccc21 |
CHEMBL4286689 | CCOC(=O)C1=C(CSC(=S)N2CCN(c3ccccc3)CC2)N(C)C(=O)NC1c1ccccc1 |
CHEMBL4286690 | O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 |
CHEMBL4286691 | O=C(O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2ccccc2oc1=O |
CHEMBL4286692 | O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)C1CCCC(C(F)(F)F)C1 |
CHEMBL4286768 | N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4286769 | CSc1ncc2c(n1)CCc1cnc(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc1-2 |
CHEMBL4286770 | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCOc1c(C(C)C)cccc1C(C)C |
CHEMBL4286771 | CCOc1c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc(Cl)c1Cl |
CHEMBL4286772 | O=C(NCc1ccc2c(c1)OCCO2)c1cc(=O)[nH]c2ccccc12 |
CHEMBL4286844 | COc1ccccc1-c1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1 |
CHEMBL4286845 | CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/Nc1nc(-c3ccc(F)cc3)cs1)C2 |
CHEMBL4286846 | CS(=O)(=O)Nc1cncc(-c2cc(-c3cccnc3)cs2)c1 |
CHEMBL4286847 | CCOC(=O)C1CCN(C(=O)CNc2ccc3c(c2)OCO3)CC1 |
CHEMBL4286924 | O=C(NCCC1C(=O)Nc2ccccc21)OCc1ccccc1 |
CHEMBL4286925 | O[C@H]1[C@@H]2O[C@H]3O[C@H](Cn4cc(CNCC5CCCCC5)nn4)[C@@H](O[C@H]4O[C@H](Cn5cc(CNCC6CCCCC6)nn5)[C@@H](O[C@H]5O[C@H](Cn6cc(CNCC7CCCCC7)nn6)[C@@H](O[C@H]6O[C@H](Cn7cc(CNCC8CCCCC8)nn7)[C@@H](O[C@H]7O[C@H](Cn8cc(CNCC9CCCCC9)nn8)[C@@H](O[C@H]8O[C@H](Cn9cc(CNCC%10CCCCC%10)nn9)[C@@H](O[C@@H](O[C@@H]2Cn2cc(CNCC9CCCCC9)nn2)[C@@H]... |
CHEMBL4286926 | CCOC(=O)/C=C1\C(=O)N(Cc2ccc(OC)cc2)c2ccc(-c3ccc(OC)cc3)cc21 |
CHEMBL4286927 | Oc1ccc(Cl)c(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1 |
CHEMBL4286928 | Cc1cc(-c2cccc3c(Nc4ccccc4)c(N)sc23)ccn1 |
CHEMBL4286929 | CCC(=O)N[C@@H](CSC)C(=O)O |
CHEMBL4286930 | CC1=C(c2ccccc2)N(C)NC(=O)N1 |
CHEMBL4287016 | Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c(F)c2)c2c(N)ncnc21 |
CHEMBL4287017 | COc1cc(C2CC(c3c(C)[n+]([O-])c4cc(C)c(C)cc4[n+]3[O-])=NN2)cc(OC)c1OC |
CHEMBL4287018 | Fc1cncc(F)c1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4287099 | Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CC(F)(F)F)cc1 |
CHEMBL4287100 | O=Cc1ccc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)s1 |
CHEMBL4287101 | COc1ccc(C(=O)Cn2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1 |
CHEMBL4287102 | CCCCc1ccn(-c2cc(C(=O)O)ccn2)n1 |
CHEMBL4287103 | O=C(N/N=C/c1cccn1CCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 |
CHEMBL4287187 | Cc1cccc(CN2CCC3(CC2)OCCc2sccc23)c1 |
CHEMBL4287188 | Cc1c(CN2CCOCC2)cc(-c2ccc(Cl)nc2)n1-c1ccc(F)cc1 |
CHEMBL4287189 | COc1cccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)c1 |
CHEMBL4287190 | Cc1noc(C)c1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O |
CHEMBL4287271 | Cc1cccc2cc(-c3cccc(Br)c3)oc12 |
CHEMBL4287272 | CS(=O)(=O)NCC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21 |
CHEMBL4287273 | CN1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12 |
CHEMBL4287274 | CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@](C)(CC#N)[C@H](C(C)(C)C(=O)C(Cl)Cl)CC[C@]54C)[C@H]2[C@H]1OC3 |
CHEMBL4287275 | CCCSc1ccc2[nH]c(NC(=O)OCC3(C)COC3)nc2c1 |
CHEMBL4287276 | Brc1cnc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1 |
CHEMBL4287350 | Nc1oc2c(-c3ccccc3)nc(Oc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4287351 | CC(=O)O[C@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)[C@@]45O[C@@H]4CCC[C@]5(C)[C@H]3CC[C@]12C |
CHEMBL4287352 | O=C(N/N=C/CCC/C=N/NC(=O)c1ccncc1)c1ccncc1 |
CHEMBL4287353 | CC[C@@H](/C=C(\C)[C@H]1CC(=O)[C@H](O)[C@@H](OC)C[C@@H]2C[C@H](OC)[C@H](O)[C@@](O)(O2)C(C)(C)[C@H](O)C[C@@H](OC)C1)CO |
CHEMBL4287354 | COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 |
CHEMBL4287432 | O=C(O)c1ccnc(-c2cn(CCN3Cc4ccc(Cl)cc4C3)cn2)c1 |
CHEMBL4287433 | O=CC1=C(Cl)c2cc(F)ccc2SC1 |
CHEMBL4287434 | Cc1cc(O)c(C(=O)/C=C/c2cc(Br)cs2)c(=O)o1 |
CHEMBL4287435 | O=C(O)/C(=C/c1ccccc1)CCCCP(=O)(O)O |
CHEMBL4287436 | O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NOCc1cccc(B(O)O)c1 |
CHEMBL4287518 | CC(C)CC(=O)Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.