chembl_id
stringlengths 7
13
| canonical_smiles
stringlengths 1
2.03k
|
|---|---|
CHEMBL4296893 | CC1CC(C)(C)C2=NCCN21 |
CHEMBL4296992 | O=C1c2cccc(Oc3ccccc3)c2C(=O)c2cccc(Oc3ccccc3)c21 |
CHEMBL4296993 | Cc1ccc(/N=N/c2ccc(C)cc2NC(=O)Nc2ccccc2F)cc1 |
CHEMBL4296994 | CCOC(=O)/C=C/c1ccc(C(=O)OCC)[nH]1 |
CHEMBL4296995 | CN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12 |
CHEMBL4296996 | CSc1nnc(-c2cccs2)[nH]1 |
CHEMBL4297349 | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O |
CHEMBL4297350 | C[C@H](Oc1ccc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc1C(F)(F)F)C(F)(F)F |
CHEMBL4297352 | C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)NC(=O)NC1=O |
CHEMBL4297353 | CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)C5CC5)ccc4OC(F)(F)F)cc3)cc2)CC1 |
CHEMBL4297354 | Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O |
CHEMBL4297590 | COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1 |
CHEMBL4297594 | CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21 |
CHEMBL4297595 | N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(NC(=O)[C@@H](N)CCCCN)cc1 |
CHEMBL4297598 | C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1 |
CHEMBL4297599 | N[C@@H](CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)C(=O)O |
CHEMBL4297600 | NC(=O)c1ccn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)c1 |
CHEMBL4297601 | COc1cc(F)c(C(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1 |
CHEMBL4296894 | COc1cc2c(=O)n3c4c(cccc4c2cc1OC)CC3 |
CHEMBL4296895 | Cc1n[nH]c2nc(N)nn2c1=O |
CHEMBL4296896 | O=NC1=C(c2cccc([N+](=O)[O-])c2)Nc2ccccc2S1 |
CHEMBL4296897 | COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@@]24O)cc1OC |
CHEMBL4296898 | O=c1nc2onnc2c(/C=N\O)[nH]1 |
CHEMBL4296899 | COc1cc2c(c3c1c(=O)c1cccc(F)c1n3C)C=CC(C)(C)O2 |
CHEMBL4296997 | CN(CCC#N)c1ccc(/C=C(\C#N)c2cccc(C(F)(F)F)c2)cc1 |
CHEMBL4296998 | C(=C/CSc1ccccn1)\CSc1ccccn1 |
CHEMBL4296999 | Cc1nc2ccnn2c(O)c1CCc1ccccc1 |
CHEMBL4297000 | O/N=C(/c1ccccc1)c1ccc2c3c(cccc13)CC2 |
CHEMBL4297001 | CC(=O)NC1=C/C(=C\[N+](=O)[O-])C=C1O |
CHEMBL4297002 | CC(C)N(C(=O)c1cccc([N+](=O)[O-])c1)C(C)C |
CHEMBL4297355 | C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O |
CHEMBL4297356 | CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCOCC3)Cc3cccc(CC(=O)OC)c3)c2n1 |
CHEMBL4297357 | N[C@H](Cc1ccc(OC[18F])cc1)C(=O)O |
CHEMBL4297359 | COc1c(C)cnc(Cn2cc(C#CCCOP(=O)(O)O)c3c(Cl)nc(N)nc32)c1C |
CHEMBL4297362 | N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O |
CHEMBL4297363 | CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2 |
CHEMBL4297602 | O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@H](c3ccccc3)CC2)[nH]1 |
CHEMBL4297606 | COc1ccc(-c2cc(=O)c3c(OC)cc(OCC(=O)O)cc3o2)cc1OC |
CHEMBL4297610 | C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O |
CHEMBL4297611 | CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 |
CHEMBL4297615 | CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1 |
CHEMBL4296900 | CN(C)CCOc1ccc2c(c1)C(=O)/C(=C\c1ncc([N+](=O)[O-])n1C)C2.O=S(=O)(O)O |
CHEMBL4296901 | C(=N/n1cnnc1)\c1ccc2c(c1)CCC2 |
CHEMBL4296902 | O=c1nc(C(F)(F)C(F)(F)C(F)(F)F)[nH]o1 |
CHEMBL4296903 | Cc1nc2nc(C(F)(F)F)[nH]c2nc1C |
CHEMBL4296904 | CCCCOc1ccc(/N=N\c2ccc(N)nc2N)cn1 |
CHEMBL4297003 | Cc1n[nH]c2c([N+](=O)[O-])c(=O)[nH]c(=O)n12 |
CHEMBL4297005 | Cc1nnc(-n2cccc2)s1 |
CHEMBL4297006 | CS/C(=C\c1ccc(C(=O)c2ccc(C)cc2)n1C)[S+](C)[O-] |
CHEMBL4297007 | C=C(C)C/N=C/C1(C)CCC(C)=CO1 |
CHEMBL4297008 | CN1C(=O)NC(=O)C(/N=N/c2ccc(Cl)cc2)C1=O |
CHEMBL4297009 | CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1.Cl |
CHEMBL4297364 | CC[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 |
CHEMBL4297365 | [131Cs] |
CHEMBL4297366 | CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)COc1cccc2ccccc12 |
CHEMBL4297370 | O=c1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc12 |
CHEMBL4297373 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O |
CHEMBL4297618 | CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1 |
CHEMBL4297620 | NC(=O)OC[C@H](N)Cc1ccccc1 |
CHEMBL4297622 | C[C@@H]1OC(=O)N[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)N1CCC[C@H]1C |
CHEMBL4297624 | CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2 |
CHEMBL4297627 | C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1 |
CHEMBL4297628 | NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(c1ccccc1)c1ccccc1 |
CHEMBL4296905 | C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCN(C)CC2)CC1 |
CHEMBL4296906 | Cl.O=C(O)c1ccc(NCc2nc3ccccc3[nH]2)cc1 |
CHEMBL4296907 | CNC(=O)OCN1C(=O)C2CC=CCC2C1=O |
CHEMBL4296908 | CCNc1nn2ccccc2c1/C=C(/C#N)C(=O)OCC |
CHEMBL4296909 | NC(=S)N/N=C/c1cc(-c2cccc(N)c2)ccn1 |
CHEMBL4297010 | C/C(=N\O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/O)CC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C |
CHEMBL4297011 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)[C@H](C)[C@@H]3O |
CHEMBL4297012 | CC(=C/c1ccccc1)/C=C1/NC(=S)NC1=O |
CHEMBL4297013 | CC(=O)Nc1ccc(S(=O)(=O)N/N=c2/sc3ccccc3n2C)cc1N |
CHEMBL4297014 | NC(=O)N/N=C1\CC2CC1C1C=CCC21 |
CHEMBL4297374 | CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1 |
CHEMBL4297379 | C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)C[18F] |
CHEMBL4297380 | CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1.Cl |
CHEMBL4297381 | CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.NC(=S)c1cccc(S(=O)(=O)O)c1 |
CHEMBL4297383 | Fc1cc(-c2cccc(-c3nc[nH]n3)c2)cc(F)c1CNC1Cc2ccccc2C1 |
CHEMBL4297385 | COC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C |
CHEMBL4297387 | C[C@@H](c1cc(Cl)cc2ccccc12)N(C)C(=O)CC1(c2ccc(F)cc2)CCN(C)CC1 |
CHEMBL4297390 | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([124I])cc1 |
CHEMBL4297391 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(C)=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)C(N)=O)OC(=O)CCCCCCCCCCCCCCC |
CHEMBL4297630 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O)C(C)C)C(=O)O |
CHEMBL4297636 | C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(N)=O |
CHEMBL4297644 | Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1 |
CHEMBL4297645 | CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCO/N=C(\C(=O)N[C@@H]4C(=O)N5C(C(=O)[O-])=C(C[n+]6ccccc6)CS[C@H]45)c4nc(N)sc4Cl)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O |
CHEMBL4297647 | CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1 |
CHEMBL4297654 | N=C(N)NC(=N)N |
CHEMBL4297659 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O |
CHEMBL4297664 | CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl |
CHEMBL4297665 | C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1.Cl |
CHEMBL4297666 | CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1 |
CHEMBL4296910 | O=C1CSC(c2cccs2)N1c1nncs1 |
CHEMBL4296912 | CC1=NCC(C)c2ccccc21 |
CHEMBL4296913 | COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2[C@H](C[C@@H](O)[C@H](OC)[C@H]2CO)CN1CC3 |
CHEMBL4296914 | COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)CC(C)=O)[C@@H]1OC |
CHEMBL4296915 | CCOC(=O)/C(=N\O)C1=CSC2=NNC(C)(C)N12 |
CHEMBL4296916 | COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 |
CHEMBL4297015 | Cc1nc(/N=N/c2ccccc2)[nH]c1/N=N/c1ccccc1 |
CHEMBL4297016 | O=[As]1(O)c2ccccc2-c2ccccc21 |