chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4287475 | CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(NC3CCCOCC3)n2c1 |
CHEMBL4287552 | CC1(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CC1 |
CHEMBL4287553 | C[C@@H](C(=O)O)[C@@H]1C[C@H]1N |
CHEMBL4287554 | Cc1ccc2c(c1)c(/C=C1\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C1=O)[C@@H]45)cn2Cc1ccc(OCc2ccccc2)cc1 |
CHEMBL4287555 | COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(Cl)c(Cl)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O |
CHEMBL4287556 | CCCCc1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1 |
CHEMBL4287557 | CC(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O |
CHEMBL4287558 | O=C1/C(=C/c2cn(Cc3cccc(Br)c3)c3ccccc23)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4287559 | COc1cccc(-c2nc3ccc(Br)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1 |
CHEMBL4287560 | CN(C)c1cccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1 |
CHEMBL4287649 | CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CNC(=O)c3ccccc3)[C@@H]1CC2 |
CHEMBL4287650 | C[C@@H]1CN(Cc2ccccn2)C[C@@]1(F)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1 |
CHEMBL4287651 | COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1OC |
CHEMBL4287652 | CNC(=O)Nc1sc2c(C)cc(NS(=O)(=O)c3ccc(C)s3)cc2c1C(N)=O |
CHEMBL4287738 | COc1ccc(/C=C/C(=O)Oc2cc(C)ccc2C(C)C)cc1 |
CHEMBL4287739 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1 |
CHEMBL4287740 | CC(Cc1nsc(NC2CC2)n1)NC1CC(C)(C)NC(C)(C)C1 |
CHEMBL4287741 | CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1C |
CHEMBL4287819 | COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc1 |
CHEMBL4287820 | COc1cc(C(=O)c2cnn(-c3ccc(F)cc3)c2)cc(OC)c1OC |
CHEMBL4287821 | COc1ccc(C2=C(c3ccc4c(c3)OCO4)COC2=O)cc1 |
CHEMBL4287822 | COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCC2(C)CCc3c(C)c(OCc4ccc(-c5ccccc5C(=O)O)cc4)c(C)c(C)c3O2)cc1)C(=O)O |
CHEMBL4287823 | CC(=O)NC1=NN(C(C)=O)C(C)(c2ccsc2)S1 |
CHEMBL4287904 | O=C1Nc2ccccc2/C1=N/Nc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 |
CHEMBL4287905 | COc1cc(C(=O)NC(=N)Nc2ccc(C)c(NC(=O)c3ccc(CCc4ccccc4)cc3)c2)cc(OC)c1OC.Cl |
CHEMBL4287906 | Oc1ccc(-c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c(O)c1O |
CHEMBL4287907 | O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc2cccnc2n(-c2ccc(Cl)cc2)c1=O |
CHEMBL4287908 | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O |
CHEMBL4287909 | O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc21)c1ccccc1 |
CHEMBL4287910 | CCCCCCCCCCCCCNCC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc1cccs1 |
CHEMBL4287911 | NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O |
CHEMBL4287912 | COC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc21 |
CHEMBL4287986 | COc1cc(C(=O)/C(C#N)=N/Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC |
CHEMBL4287987 | CN(C)C(=O)CNCCc1cccc(OCC(F)(F)C(F)(F)C(F)(F)F)c1.Cl |
CHEMBL4287988 | COc1ccc(-c2nc(C(=O)O)cs2)cc1 |
CHEMBL4287989 | CN1CCC(Cn2cnc(-c3cc(C(=O)O)ccn3)c2)CC1 |
CHEMBL4287990 | O=c1ccc(C23CC4CC(CC(C4)C2)C3)n[nH]1 |
CHEMBL4288074 | CCCCC(Oc1ncc(-c2ccccc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1 |
CHEMBL4288075 | COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC |
CHEMBL4288076 | O=C(CCCCCC(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NO |
CHEMBL4288077 | CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(Cc3ccccc3)CC2)C1=O |
CHEMBL4288078 | CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)cc2)c1 |
CHEMBL4288079 | CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC5OOC(C)(C)O5)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C |
CHEMBL4288157 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2)cc1 |
CHEMBL4288158 | CC(C)CC1C2=C(Oc3cc(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O |
CHEMBL4288159 | CC(=O)c1ccc(Nc2c(N)oc3cnccc23)cc1 |
CHEMBL4288160 | COc1ccc(CN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4288248 | Cc1cc2nccc(-c3ccccc3Cl)c2c(C)c1-c1ccc(CN2CCOCC2)cc1 |
CHEMBL4288249 | Cc1ccc(NC(=O)c2nc(NCc3cccc(Cl)c3)c3cc(-c4c(C)noc4C)ccc3n2)cn1 |
CHEMBL4288250 | O=S1(=O)CCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4288251 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1 |
CHEMBL4288252 | Cl.O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1 |
CHEMBL4288253 | COc1ccc(-c2nc(N)nc(-c3ccc(C)cc3)c2C)cc1 |
CHEMBL4288328 | O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3c(Cl)cccc3Cl)c3ccc(Cl)cc32)SC1=S |
CHEMBL4288329 | CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4288330 | COC(=O)c1c(CBr)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(Cl)cc1)C2=O |
CHEMBL4288331 | O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOc2ccc(-c3cc(=O)c4cc(F)ccc4o3)cc2)nn1 |
CHEMBL4288332 | COc1ccc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)cc1OC |
CHEMBL4288422 | CCn1c(=O)c(C)nc2cc(C(=O)NCc3ccc(-n4cncn4)nc3)ccc21 |
CHEMBL4288423 | CN1CCN(C(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CC1 |
CHEMBL4288424 | CN(CCNc1ncccn1)CCNc1ccnc2cc(Cl)ccc12 |
CHEMBL4288425 | O=C1C(=O)N(CCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21 |
CHEMBL4288426 | Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4288505 | Nc1c(/C=N/NC(=O)c2ccncc2)ccc2c1C(=O)c1ccccc1C2=O |
CHEMBL4288506 | C(=C/c1ccc(OCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-] |
CHEMBL4288507 | CCCCCn1c(CCCC)nc(Cl)c1C(Nc1ncccn1)P(=O)(OCC)OCC |
CHEMBL4288508 | O=c1ccc2ccc(OCCCCn3ccnc3)cc2o1 |
CHEMBL4288509 | c1ccc(-c2ncc(-c3cccc(-c4cnc(-c5ccccn5)o4)n3)o2)nc1 |
CHEMBL4288598 | O=C1[C@H]2ON(c3ccccc3)[C@H](c3c[nH]c4ccccc34)[C@H]2C(=O)N1c1ccccc1 |
CHEMBL4288599 | Cc1ccc(NC(=O)c2cccc(OCCCCn3ccnc3)c2)cc1Nc1nccc(-c2cccnc2)n1 |
CHEMBL4288600 | COc1ccc(C2=C(c3cccc(Cl)c3Cl)C(=O)OC2(CO)CO)cc1 |
CHEMBL4288601 | CCOCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(CC)C2 |
CHEMBL4288602 | CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C(C)C |
CHEMBL4288603 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1 |
CHEMBL4288684 | CS(=O)(=O)c1ccc(-c2conc2-c2ccc(F)cc2)cc1 |
CHEMBL4288685 | CCCC=C1C(=O)CCC1CC(=O)OC |
CHEMBL4288686 | COC(=O)C1=C(N)Oc2ccc(Cl)cc2C1CC(=O)c1ccccc1 |
CHEMBL4288687 | N#C[C@]1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4288688 | Cc1ccc(C)c(Cc2cc(O)cc(NC(=O)C3CCCCC3)c2)c1 |
CHEMBL4288771 | O=P(O)(O)C(O)(CCNc1ncccn1)P(=O)(O)O |
CHEMBL4288772 | CN(C)CCCOC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1 |
CHEMBL4288773 | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CSSC[C@H](NC(=O)[C@H](C... |
CHEMBL4288774 | Cc1cc(C#N)cc(C)c1Nc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 |
CHEMBL4288775 | O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CCCCCC1 |
CHEMBL4288776 | O=C1c2ccccc2C(=O)c2[nH]c(-c3ccnc(O)c3)nc21 |
CHEMBL4283370 | COc1cccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1 |
CHEMBL4283371 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4283372 | COc1ccc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1 |
CHEMBL4283373 | N#CC1=C(N)Oc2cc3c(cc2C1c1cccc(Cl)c1)CCN3 |
CHEMBL4283374 | COc1cc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)CC2CC2)ccc1C |
CHEMBL4283375 | O=C(NCCN1CCCCC1)c1cc(Cl)c2ccccc2n1 |
CHEMBL4283458 | COc1cc2c(=O)n(C3CCN(C)CC3)c3c4cc[nH]c4ncc3c2cc1OC |
CHEMBL4283459 | CC(=O)Oc1c(Cl)c(C)c(C)c(O)c1C/C=C(\C)CCC=C(C)C |
CHEMBL4283460 | CC(=O)NCC(=O)N1CCCC1c1cc(C(=O)Nc2ncc(Cl)s2)c(C)s1 |
CHEMBL4283461 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(-c5ccc(-c6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(OC)c8)cc7)nn6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4283462 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=O)CCCCCCC)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4283463 | CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1 |
CHEMBL4283545 | Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1C |
CHEMBL4283546 | O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 |
CHEMBL4283547 | CC(=O)OCc1oc(=O)oc1C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.