chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11180 | CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCCCCC)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1 |
CHEMBL11112 | COc1ccc(CCNCC(O)COc2ccc(CCc3nc(Br)c[nH]3)cc2)cc1OC |
CHEMBL11113 | CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)B1OC(C)(C)C(C)(C)O1 |
CHEMBL11114 | CCN(CC)CCNC(=O)c1cc(Cl)ccc1NC(=O)COc1ccc(Cl)cc1 |
CHEMBL11269 | O=C1C(Cl)=C(Nc2ccc(CCO)cc2)C(=O)c2cnccc21 |
CHEMBL11270 | O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2cnccc21 |
CHEMBL11138 | O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2ncccc21 |
CHEMBL11139 | Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 |
CHEMBL11140 | O=c1cnn(-c2ccc(S(=O)(=O)N3CCOCC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11231 | CCCN(CCC)CCc1cc(Br)ccc1OCCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL3310094 | CN(C)C(=O)Cn1c(=O)c(C(=O)NCCN2CCOCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21 |
CHEMBL11162 | COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1 |
CHEMBL11251 | Oc1ncnc2c1ncn2C1CCCc2ccccc21 |
CHEMBL11252 | Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N |
CHEMBL11253 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCCc2cccnc2)c1 |
CHEMBL3310171 | O=c1c2sc3ccccc3c2nnn1-c1ccc(F)c(Cl)c1 |
CHEMBL4560001 | CN1CCNC(=O)C1CC(=O)N1CCCCCCC1 |
CHEMBL4560002 | O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(F)cc2)O1 |
CHEMBL4560003 | COc1cc(NCc2cc3ccccc3[nH]c2=O)ccc1-n1cnnn1 |
CHEMBL3310172 | Cc1ccc(-n2nnc3c(sc4ccccc43)c2=O)cc1 |
CHEMBL11181 | Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@](C)(CC(C)C)C2 |
CHEMBL11182 | CCCN(CCC)CCc1ccc(OC)c(OCCCc2ccccc2)c1.O=C(O)C(=O)O |
CHEMBL11183 | Cc1nccn1N[C@H]1c2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)(C)[C@@H]1O |
CHEMBL11185 | Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12 |
CHEMBL10917 | O=C(NN1CCC=CC1=O)c1ccccc1 |
CHEMBL11271 | Cn1c(=O)c2nc(-c3ccc(I)cc3)[nH]c2n(C)c1=O |
CHEMBL11272 | O=S(=O)(Cc1ccccc1)c1nc[nH]n1 |
CHEMBL11273 | CC(=O)SCC(C(=O)NCC(=O)OCc1ccccc1)C(C)c1ccccc1 |
CHEMBL11274 | [O-][S+](Cc1ccccc1)c1nc(O)n[nH]1 |
CHEMBL10940 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL3310296 | COCC(O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 |
CHEMBL11232 | CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C |
CHEMBL11234 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL10961 | CNCC(c1ccccc1)c1ccccc1 |
CHEMBL10962 | O=C(O)[C@@H]1CCCN1C(=O)CCS |
CHEMBL11254 | CCCCCCCN(CCCCCSc1nc(C(C)C)c(C(C)C)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL4560019 | CC(c1cn2ncsc2n1)n1cc2[nH]cccc-2c1=O |
CHEMBL2094336 | CSC(=S)N/N=C(\C)c1ccncn1 |
CHEMBL2095034 | CC1CCN(C(=S)NC(=O)c2ccccc2I)CC1 |
CHEMBL10983 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1OC |
CHEMBL10984 | C=CCn1c(=O)c2[nH]c(-c3ccc(C)cc3N)nc2n(C)c1=O |
CHEMBL3310173 | COc1ccc(-n2nnc3c(sc4ccccc43)c2=O)cc1 |
CHEMBL10918 | CC(O)C1=CCN(NC(=O)c2ccccc2)CC1 |
CHEMBL1163346 | C[C@H](CCC(=O)N/N=C/c1ccc[nH]1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O |
CHEMBL10919 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCCC2)cc1 |
CHEMBL10920 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O |
CHEMBL10921 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10923 | O=C(O)CCC/C=C/C[C@@H]1[C@@H](COCc2ccccc2)C2CC1(C#Cc1ccccc1)CO2 |
CHEMBL10941 | CCS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1 |
CHEMBL10942 | CC(=O)N(C)CC#CCN1CCC(CO)CC1 |
CHEMBL10943 | CN1CC(O)=C(C(=O)/C=C/C(Cl)=C/c2ccccc2)C1=O |
CHEMBL10944 | CCN(CC)C(C)Cc1cc(OC)c(I)cc1OC |
CHEMBL11021 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCc2cccnc2)c1 |
CHEMBL3310297 | O=S(=O)(CCc1ccccc1)NNc1ccccc1 |
CHEMBL10963 | CSc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1 |
CHEMBL10964 | CSCC[C@H](NC=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O |
CHEMBL10965 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3cc(OC)ccc3OC)C(=O)O)cc2)c1 |
CHEMBL11046 | COC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(C)=O |
CHEMBL10985 | CC/C(=C(\Cc1ccccc1)c1ccccc1)c1ccc(OCN2CCCC2)cc1 |
CHEMBL10986 | CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 |
CHEMBL10987 | Cn1c(=O)c2nc([N+](=O)[O-])[nH]c2n(C)c1=O |
CHEMBL11074 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 |
CHEMBL11002 | CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O |
CHEMBL11003 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(SC)cc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL11004 | CC(=O)N(C)CC#CCN1CCN(CCO)CC1 |
CHEMBL11005 | O=C(O)C(CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 |
CHEMBL3310232 | Cc1nc(NC(=O)Cc2ccccc2)c(C)c(C)c1O |
CHEMBL11022 | C/C(=C/N(O)Cc1ccccc1)C(=O)c1ccc(F)cc1 |
CHEMBL11024 | Cc1ccc2c(c1)C=Cc1cc(C(C)C(=O)O)ccc1S2 |
CHEMBL11025 | O=C1c2cccc3c2c(cc2occc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2occc23)C1=O |
CHEMBL11026 | O=C(O)Cc1ccc2c(c1)C(O)Cc1ccc(Cl)cc1O2 |
CHEMBL11115 | COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1 |
CHEMBL11047 | CC(=O)NC(Cc1ccccc1)C(=O)NC/C=C/C#N |
CHEMBL11048 | Cn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O |
CHEMBL11049 | CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]c2n(CC)c1=O |
CHEMBL11050 | CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccc2ccccc2c1)NS(C)(=O)=O |
CHEMBL11051 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC |
CHEMBL11141 | CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC)c1=O |
CHEMBL11076 | CC(=O)N(C)CC#CCN1CCN(C(C)=O)CC1 |
CHEMBL11077 | CCCCOc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 |
CHEMBL11078 | Cc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1 |
CHEMBL11163 | CSc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 |
CHEMBL11164 | CC(=O)N(C)CC#CCN1CCC[C@@H]1CO |
CHEMBL11165 | O=C(O)C1CSC(c2ncccc2O)=N1 |
CHEMBL11166 | O=C(O)C[C@H]1CSC(c2ccccc2O)=N1 |
CHEMBL11285 | CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1 |
CHEMBL11286 | O=C(O)[C@H]1CSC(c2cccc(O)c2O)=N1 |
CHEMBL11287 | COc1ccc(SC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1 |
CHEMBL11288 | Cn1c(=O)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2n(C)c1=O |
CHEMBL11289 | Clc1ccc(OCCc2ccccc2)c(CCN2CCOCC2)c1.O=C(O)C(=O)O |
CHEMBL1163364 | CC(=O)c1cc2ccccc2oc1=S |
CHEMBL3310233 | Cc1nc(NC(=O)CCc2ccccc2)c(C)c(C)c1O |
CHEMBL11118 | NCC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL11121 | CC(=O)N(C)CC#CCN1CCNCC1 |
CHEMBL11122 | COc1nc(C(Cl)(Cl)Cl)c(Cl)c(O)c1Cl |
CHEMBL11214 | COCCCC1=CCCN(NC(=O)c2ccccc2)C1 |
CHEMBL11215 | CN1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O |
CHEMBL11142 | CCCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C |
CHEMBL11143 | CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1cccc2ccccc12)NS(C)(=O)=O |
CHEMBL11144 | CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.