qsar_ready and ms_ready SMILES inconsistent with the web tool

[simulkade]

When I try to get the chemical detail for formaldehyde from the Python interface by

formaldehyde = chem.search(by="equals", query="50-00-0")
chem.details(by="dtxcid", query = formaldehyde[0]["dtxcid"])

I get

...,
'qsarReadySmiles': '[14CH2]=O,[2H]C([2H])=O,[2H]C=O,[Al].[C]=O,[Al].C=O,[Cl-].[Cl-].[Ru+4].[CH-]=O.[CH-]=O,C=O,[Li+].C=O,[Na+].C=O,O.[C]=O,O.C=O,O.O.O.O.O.O.[C]=O,[Zn].C=O',
 'msReadySmiles': '[14CH2]=O,[2H]C([2H])=O,[2H]C=O,[3H]C=O,[Al].[C]=O,[Al].C=O,[Ba++].C=O.[O-]C1=CC=CC=C1.[O-]C1=CC=CC=C1,[Br-].[Re+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+],[Ca++].C=O.CC(C)(C)[CH-]C(C)(C)C1=CC=CC=C1[O-],[Ca++].C=O.[O-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1,[Ca++].C=O.[O-]S(=O)(=O)C1=CC=CC2=CC=CC=C12.[O-]S(=O)(=O)C1=CC=CC2=CC=CC=C12,C=C.C=O.CCCCOC(=O)C=C,[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].C=O.N#[N+]C1=CC=C(NC2=CC=CC=C2)C=C1.N#[N+]C1=CC=C(NC2=CC=CC=C2)C=C1,[Cl-].[Cl-].[Cl-].[Zn++].C=O.COC1=C(C=CC(=C1)[N+]#N)N1CCCC1,[Cl-].[Cl-].[Ru+4].[CH-]=O.[CH-]=O,[Cl-].[Cl-].[Zn++].C=O.OS([O-])(=O)=O.COC1=C(C=CC(NC2=CC=CC=C2)=C1)[N+]#N,[Cl-].C=O.COC1=C(C=CC(NC2=CC=CC=C2)=C1)[N+]#N,Cl.C=O.COC1=C(N)C=C(C)C=C1,C=O,C=O.C1CO1.CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1,C=O.C1CO1.CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1.CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,C=O.C1CO1.CCCCCCCCCC1=CC=C(O)C=C1,C=O.C1COC2=CC=CC=C2OCCOCCOC2=CC=CC=C2OCCO1,C=O.CC1=CCC2CC1C2(C)C,C=O.CC1=CC=CC=C1,C=O.CC1=CC=CC=C1C,C=O.CC1=CC=CC=C1O,C=O.CC1=CC=CC=C1O.OC1=CC(O)=CC=C1,C=O.CC1=CC=C(C=C1)S(N)(=O)=O,C=O.CC1=CC=CC=C1S(N)(=O)=O,C=O.CC1=CC=C(C=C1)S(=O)OCC(O)C1=CC=CC=C1,C=O.CC1=CC(C)=CC=C1,C=O.CC1=CC=C(NN=C2C=CC(=O)C(=O)C=C2)C=C1,C=O.CC1=CC(O)=C(C=C1)S(O)(=O)=O,C=O.CC1=CC(O)=CC(C)=C1,C=O.CCC1=CC=CC=C1N,C=O.CC(C)(C1=CC(Br)=C(OCCO)C(Br)=C1)C1=CC(Br)=C(OCCO)C(Br)=C1,C=O.CC(CC1=NC(=N)NC(=N)N1)CC1=NC(=N)NC(=N)N1,C=O.CCCCC1=CC=CC=C1O,C=O.CC(C)(C)C1=CC(O)=C(O)C=C1,C=O.CC(CCC1=NC(=N)NC(=N)N1)C1=NC(=N)NC(=N)N1,C=O.CCC(C)(C)C1=CC=C(O)C=C1,C=O.CC(C)(C)CC(C)(C)C1=CC=CC=C1O,C=O.CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1,C=O.CCCCCCCCC1=CC=C(O)C=C1,C=O.CCCCCCCCCC1=CC=C(O)C=C1,C=O.CCC(C)=O,C=O.CCCCOC(O)=N,C=O.CCCCO.NC1=NC(N)=NC(N)=N1,C=O.C=CC=O,C=O.CC(C)=O.NC(N)=O.OC1=CC=CC=C1,C=O.CC#N,C=O.CCO,C=O.CC(=O)OC1=CC=CC=C1,C=O.CC(O)=O.OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,C=O.COC1=CC2=C(CCNC2)C=C1,C=O.COC1=CC=CC=C1O,[Co].[Co++].[CH-]=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].O=C1O[CH-]C=C1,CO.C=O.NC(N)=O.OCC(CO)(CO)CO,CO.C=O.OC1=CC=CC=C1,C=O.CO[Si](CCCNCCN)(OC)OC,C[OH2+].Cl[Cu+].Cl[Cu+].[NH-]CCC([OH2+])CC[NH-],C=O.NC1=CC=C(O)C(=O)C=C1,C=O.N=C1NC(=N)NC(=N)N1,C=O.NCCNCCN,C=O.NCCN.OC1=CC=CC=C1,C=O.NC(CO)(CO)CO,C=O.NC(N)=O.OC1=CC=C(C=C1)S(O)(=O)=O,C=O.NC(N)=O.OC1=CC=CO1,C=O.NC(=O)C=C.C1COCCN1,C=O.NC(O)=N,C=O.NC(S)=N,C=O.N#[N+]C1=CC=C(NC2=CC=CC=C2)C=C1.COC1=C(C=C(C(=O)C2=CC=CC=C2)C([O-])=C1)S(O)(=O)=O,C=O.OB(O)OC1=CC=CC=C1,C=O.OC1=CC=CC2=CC=CC=C12,C=O.O=C1CCCCC1,C=O.OC1=CC=C(C=C1)[As](O)(O)=O,C=O.O(C1=CC=CC=C1)C1=CC=CC=C1,C=O.OC1=CC=CC=C1.OC1=CC2=C(C=C1)C=CC(O)=C2,C=O.OC1=CC=CC=C1S(=O)(=O)C1=CC=CC=C1O,C=O.OC1=CC=CC=C1S(O)(=O)=O,C=O.OC1=CC=CC=CC1=O,C=O.OC1=CC=C(Cl)C=C1.CC1(C)C2CCC1(C)C(=O)C2,C=O.OC1=CC=C(O)C=C1,C=O.OC1=CC(=C(O)C=C1)S(O)(=O)=O,C=O.OC1=CC(O)=CC=C1,C=O.OC1=NC2N=C(O)NC2N1,C=O.OC1=NCOCN1,C=O.OC=C,C=O.OCC1=CC=CC=C1,C=O.OS([O-])(=O)=O.CCOC1=CC(SC2=CC=C(C)C=C2)=C(OCC)C=C1[N+]#N,C=O.OS([O-])(=O)=O.N#[N+]C1=CC=C(NC2=CC=CC=C2)C=C1,[Fe+3].[CH-]=O.C[C-]=O.[CH-]1C=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1,[K+].C=O.[O-]C1=CC=CC=C1,[Li+].C=O,[Mo].C#[O+].C#[O+].C#[O+].C#[O+].C1C2[C-]=[C-]C1[C-]=[C-]2,[Na+].C=O,[Na+].C=O.CC1=CC2=C(C=C1C)C(=CC=C2)S([O-])(=O)=O,[Na+].C=O.CC1=C(C)C(=CC=C1)S([O-])(=O)=O,[Na+].C=O.CC([CH2-])=O,[Na+].C=O.NC(N)=O.OC1=CC=CC=C1S([O-])(=O)=O,[Na+].C=O.NC(N)=O.OS([O-])=O,[Na+].C=O.[O-]C1=CC=CC=C1,[Na+].C=O.[O-]S(=O)(=O)C1=CC=CC2=CC=CC=C12,[Na+].C=O.OS([O-])=O.OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1,[Na+].[Na+].C=O.[O-]S(=O)(=O)C1=C(C2=CC=CC=C2C=C1)S([O-])(=O)=O,N.Cl.C=O.NC(=N)NC#N,N.C=O.CC1=CC=CC=C1O,N.C=O.CCCl,N.C=O.NC(=N)NC#N,N.C=O.NC(O)=N,N.C=O.OC(=O)COC1=CC=C(O)C=C1,N.N.C=O.OS(=O)(=O)C1=C(C2=CC=CC=C2C=C1)S(O)(=O)=O,NO.[C]=O,N.O.O.C=O.CCCC(O)=O.CC1=CC=CC=C1,O.[C]=O,O.C=O,[OH-].[Na+].[Na+].[Na+].[Na+].[Na+].[Cu++].C=O.[O-]S([O-])(=O)=O.[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O,OO.C=O,O.O.O.O.O.O.[C]=O,[Re][Re].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+].C#[O+],[Rh+3].C=O.C1CCCC1.C1=CC=C(C=C1)[PH+](C1=CC=CC=C1)C1=CC=CC=C1,[Zn].C=O',
 ...

The dashboard, however, gives me the right result:

INPUT,FOUND_BY,DTXSID,PREFERRED_NAME,SMILES,MS_READY_SMILES,QSAR_READY_SMILES,MS_READY_MASS,MS_READY_FORMULAE
50-00-0,CASRN,DTXSID7020637,Formaldehyde,C=O,C=O,C=O,30.026,CH2O

It must have something to do with the API and not necessarily with the Python interface. I will open an issue there too.

[madison-feshuk]

@simulkade Thank you for your comment. This is a known API issue and SMILES will be resolved with the next chemical details update ~March. The CompTox Chemicals Dashboard batch search values are correct.