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Molecule JSON representation

Fields

 
Field nameDescription
id A unique id number identifying this object 
class "molecule”
name The name of the molecule
synonyms A JSON list of strings including name.
projects A JSON array of projects the molecule belongs to. Each entry is of the form {"id": 42, "name": "TB Target Project"}.
collections A JSON array of collections the molecule belongs to. Each entry is of the form {"id": 23, "name": "My collection"}.
owner The name of the person who created the object
created_at The creation date of the object
modified_at The modification date of the object
smiles The SMILES representation of the structure
cxsmiles The CXSMILES representation of the structure
inchi InChI representation of the structure
inchi_key InChIKey condensed representation of InChI
iupac_name  
moleculear_weight  
log_p  
num_h_bond_donors  
num_h_bond_acceptors  
num_rule_of_5_violations  
formula Chemical formula according to the Hill system
isotope_formula  
dot_disconnected_formula  
p_k_a  
exact_mass  
heavy_atom_count  
composition Elemental composition
isotope_composition  
topological_polar_surface_area  
num_rotatable_bonds  
batches

A JSON array of batches. See related documentation.

udfs User-defined fields. The value is a JSON dictionary that maps field names to values, e.g. {"Smell":"sweet", "Taste":"very bitter", "Color":"colorless"}

 Example

{
  "id": 41280229,
  "class": "molecule",
  "name": "AS-0008133",
  "synonyms": [
    "ASBND-01",
    "AS-0008133",
    "Pyrvinii chloridum"
  ],
  "projects": [
    {
      "name": "Internal ACS Data",
      "id": 4634
    }
  ],
  "collections": [
    {
      "name": "Hits",
      "id": 70978
    }
  ],
  "owner": "Will Smith",
  "created_at": "2016-05-12",
  "modified_at": "2016-08-24",
  "smiles": "CC1=CC(\\C=C\\C2=CC=C3C=C(N)C=CC3=[N+]2C)=C(C)N1C1=CC=CC=C1",
  "cxsmiles": "CC1=CC(\\C=C\\C2=CC=C3C=C(N)C=CC3=[N+]2C)=C(C)N1C1=CC=CC=C1 |c:13,16,26,28,t:1,6,8,10,19,24,lp:12:1,20:1|",
  "inchi": "InChI=1S/C24H24N3/c1-17-15-19(18(2)27(17)23-7-5-4-6-8-23)9-12-22-13-10-20-16-21(25)11-14-24(20)26(22)3/h4-16H,25H2,1-3H3/q+1",
  "inchi_key": "BERBZXJLIGDNCW-UHFFFAOYSA-N",
  "iupac_name": "6-amino-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methylquinolin-1-ium",
  "molecular_weight": 354.4669,
  "log_p": 0.329026,
  "num_h_bond_donors": 1,
  "num_h_bond_acceptors": 1,
  "num_rule_of_5_violations": 0,
  "formula": "C24H24N3",
  "isotope_formula": "C24H24N3",
  "dot_disconnected_formula": "C24H24N3",
  "p_k_a": 1.06,
  "exact_mass": 354.196474203,
  "heavy_atom_count": 27,
  "composition": "C (81.32%), H (6.82%), N (11.85%)",
  "isotope_composition": "C (81.32%), H (6.82%), N (11.85%)",
  "topological_polar_surface_area": 34.83,
  "num_rotatable_bonds": 3,
  "batches": [
    {
      "id": 37527430,
      "class": "batch",
      "name": "001",
      "owner": "Will Smith",
      "created_at": "2016-05-12",
      "modified_at": "2016-08-18",
      "projects": [
        {
          "name": "Internal ACS Data",
          "id": 4634
        }
      ],
      "salt_name": "No Salt, free base or acid",
      "solvent_of_crystallization_name": "s-Butanol",
      "formula_weight": 428.5885,
      "batch_fields": {
        "Vendor": "CDD",
        "Date": "2016-05-12",
        "Person": "WS"
      },
      "stoichiometry": {
        "core_count": 1,
        "solvent_of_crystallization_count": 1
      }
    }
  ],
  "udfs": {
    "Target": "AlphaH1C"
  }
}
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