chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL19380 | CC(C)c1ccc(C(c2ccc(OCc3ccccc3)cc2)C(c2ccc(OCc3ccccc3)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1 |
CHEMBL19465 | CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]cc(CN(C)C)c4c3)c(Cl)c2)CC1 |
CHEMBL19466 | c1ccc(CCCCOc2ccc(-c3nnnn3CCCCc3nnn[nH]3)cc2)cc1 |
CHEMBL19567 | CN(C)CCOC(=O)c1cnccn1 |
CHEMBL19568 | O=C(OCC(F)(F)F)c1cnccn1 |
CHEMBL19491 | O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 |
CHEMBL19492 | CCCc1cc(C#N)ccc1/N=c1\c(O)c(O)\c1=N/[C@H](C)C(C)(C)C |
CHEMBL19590 | Oc1nc2cc(C#CCN3CCC(=Cc4ccc(F)cc4)CC3)ccc2[nH]1 |
CHEMBL4434743 | OCCn1c2ccccc2c2cncn21 |
CHEMBL4434744 | O=C(O)CCc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1 |
CHEMBL4434745 | Cc1ccc(S(=O)(=O)NCCNC(=O)Nc2ccc(Br)cc2Cl)cc1 |
CHEMBL4434746 | CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCCN=C=S)cc3)nc2n1C1CCCC1 |
CHEMBL4434747 | CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 |
CHEMBL4434748 | NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC1=O |
CHEMBL19591 | CC(C)NCC(O)C(C)Oc1ccc(Cl)c(Cl)c1 |
CHEMBL19801 | Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2 |
CHEMBL19802 | CC(Cc1ccc(Br)cc1)NCCCc1ccccc1 |
CHEMBL19892 | O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O |
CHEMBL19893 | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)cc(Cl)c3s2)c(=O)c2ccccc12 |
CHEMBL19634 | CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc4ccn(C)c34)c(Cl)c2)CC1 |
CHEMBL19635 | CSc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(F)cc1 |
CHEMBL19636 | Oc1nc2cc(C#CCN3CCC(Cc4cccc(F)c4)CC3)ccc2[nH]1 |
CHEMBL19637 | CN(CCCCCc1ccccc1)CCCc1ccccc1 |
CHEMBL19638 | c1ccc(CCCCCNCCCc2ccccc2)cc1 |
CHEMBL19570 | Cc1c2cnccc2c(CO)c2[nH]c3ccccc3c12 |
CHEMBL19571 | CNCc1ccc(C(=O)NC(C)c2ccccc2)cc1 |
CHEMBL19658 | CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](N)C1=O)C2 |
CHEMBL19593 | Cc1ccc(OC(C)C(O)CNC(C)C)cc1C |
CHEMBL19594 | CC(=N)N1CC[C@H](Oc2ccc(C(Cc3ccc4cc(C(=N)N)ccc4c3)C(=O)O)cc2)C1 |
CHEMBL19967 | CSc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 |
CHEMBL19969 | C[C@@H](N)c1ccccc1 |
CHEMBL19894 | Cc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12 |
CHEMBL19895 | CNc1ccc(C(=O)NCc2ccccc2)cc1 |
CHEMBL19896 | CN(C(=O)c1cc2cc(O)ccc2[nH]1)c1ccccc1 |
CHEMBL19988 | CNCCCCCc1ccccc1 |
CHEMBL19990 | Cc1cc(C(=O)Nc2ccc(N3CCOCCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1 |
CHEMBL19346 | CC(C)(CCCOc1ccc(CCCc2ccccc2)cc1)C(=O)O |
CHEMBL19347 | O=c1n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2cccc3c2n1CCC3 |
CHEMBL19348 | Oc1nc2c(C(F)(F)F)cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc2[nH]1 |
CHEMBL19349 | Cc1cc(C#CCN2CCC(Cc3ccc(F)cc3)CC2)cc2[nH]c(O)nc12 |
CHEMBL19660 | CC(=N)N1CC[C@H](Oc2ccc(C(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1 |
CHEMBL19661 | Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2noc(C)c2Cl)c(C)c1CC#N |
CHEMBL19662 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NCc1cccc(Oc2ccccc2)c1)C(C)C)C(C)C)C(=O)O |
CHEMBL19368 | CC(=N)N1CC[C@H](Oc2ccc(CCc3cc4cc(C(=N)N)ccc4o3)cc2)C1 |
CHEMBL19369 | CCCCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 |
CHEMBL19970 | Nc1[nH]c2ccccc2c2nc(C3CCCC3)nc1-2 |
CHEMBL19972 | C[C@](Cc1ccc(O)cc1)(NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O |
CHEMBL19973 | CC(C)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |
CHEMBL19974 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C(=O)O |
CHEMBL19975 | CCCCC(CCCC)CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC |
CHEMBL19689 | Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1 |
CHEMBL19991 | Cc1nnc2n1-c1ccc(C#CCCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2 |
CHEMBL19992 | CCOC(=O)c1ccc(N)c(C[S+]([O-])c2nc3ccccc3[nH]2)c1 |
CHEMBL19993 | Clc1cc2nc(C3CCNCC3)n(CCCCSc3[nH]cnc4ncnc3-4)c2cc1Cl |
CHEMBL19711 | O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)NCCCc2ccccc2)N1 |
CHEMBL19443 | CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)c1ccccc1)C(=O)O.[Na+] |
CHEMBL19444 | C[C@@H]1C2C3=CCC4[C@@]5(C)CC(=O)[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C |
CHEMBL19446 | Cc1cc(Cl)cc(Cl)c1C/N=c1\c(O)c(O)\c1=N/C(C)(C)C |
CHEMBL19371 | CCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 |
CHEMBL19468 | CC(C)(CCCOc1ccc(CCCCCc2ccccc2)cc1)C(=O)O |
CHEMBL19690 | Cc1ccc(OC(=O)c2cnccn2)cc1 |
CHEMBL19691 | CCCCCCC(O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
CHEMBL19692 | O=C(Oc1ccc([N+](=O)[O-])cc1)c1cnccn1 |
CHEMBL19780 | Nc1ncc(Cc2ccc(F)cc2)c(N)n1 |
CHEMBL19781 | O=C1NC(=O)C(c2cc(Cl)ccc2[S+]([O-])Cc2ccc(Cl)cc2)N1 |
CHEMBL19782 | CC(C)c1ccc(C(=O)NC[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)cc1 |
CHEMBL19964 | CNc1ccc(/C=C/C(=O)N2C[C@@H](CBr)c3c2cc(OC(=O)N(C)C)c2c3C(=O)[C@](C)(C(=O)OC)N2)cc1 |
CHEMBL19966 | Cc1ccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1 |
CHEMBL20327 | O=C(O)CCC1(CCC(=O)O)Cc2cc(OCc3ccccc3)ccc2C1=O |
CHEMBL20328 | O=C(OCCCc1c[nH]cn1)c1cccc(I)c1 |
CHEMBL20262 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCSC)C(=O)O |
CHEMBL20263 | C[C@@H]1CC/C(=N\OC(c2ccccc2)c2ccccc2)[C@H]1C/C=C\CCCC(=O)O |
CHEMBL20264 | COC(=O)[C@@H]1C(C=O)=Cc2c(cc3c(c2OC)OCO3)C1c1cc(OC)c(OC)c(OC)c1 |
CHEMBL20265 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1Cl |
CHEMBL20014 | COc1cc(Cl)c(C)c(C[S+]([O-])c2nc3ccccc3[nH]2)c1N |
CHEMBL20015 | O=C(O)Cc1nn(Cc2nc3c(Cl)cccc3s2)c(=O)c2ccccc12 |
CHEMBL19734 | COc1ccc2[nH]c3c(C)c4ccnc(NCCCCCCN)c4cc3c2c1 |
CHEMBL19737 | CC1(C)OB(CP(=O)(O)O)OC1(C)C |
CHEMBL20031 | O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1ccc2c(c1)OCCO2 |
CHEMBL20032 | Nc1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1 |
CHEMBL20033 | Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL20034 | CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL20035 | Clc1cc2nc(C3CCNCC3)n(Cc3ccc(Cn4c(C5CCNCC5)nc5cc(Cl)c(Cl)cc54)cc3)c2cc1Cl |
CHEMBL20037 | CCc1cc(OC)nc2nc(C(=O)c3ccccc3)cn12 |
CHEMBL20329 | CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Oc2ccc(F)cc2)cc13 |
CHEMBL20330 | CN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O |
CHEMBL20331 | Nc1nc(O)c2ncn([C@H]3C[C@@H]4C[C@@](CC(=O)O)(C(=O)O)C[C@@H]4C3)c2n1 |
CHEMBL20059 | c1cncc(NC2c3ccccc3Oc3ccccc32)c1 |
CHEMBL20060 | Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)NCC(C)C)c3)cc2)C(=O)O)c(C)c1 |
CHEMBL20342 | [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-] |
CHEMBL20343 | Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4cc(Cl)cc(Cl)c43)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL20344 | Cc1nnc2n1-c1ccc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL20345 | O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1 |
CHEMBL19738 | CSc1cc2n(c1C(=O)c1ccc(C3CC3)cc1)CCC2C(=O)O |
CHEMBL19826 | COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC |
CHEMBL19827 | CC(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1 |
CHEMBL19756 | Cc1c(F)c(N2C[C@H](N)[C@H]2C)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F |
CHEMBL19757 | CCc1ccc(OCC(O)C(C)NC(C)C)cc1 |
CHEMBL19759 | COc1ccc2c(=O)n(Cc3nc4ccccc4s3)nc(CC(=O)O)c2c1 |
CHEMBL19760 | C[C@@H]1[C@@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.