Example PubChem Compound

compound.json

{
  "commonchem": { "version": 10 },
  "defaults": {
    "atom": {
      "z": 6,
      "impHs": 0,
      "chg": 0,
      "nRad": 0,
      "isotope": 0,
      "stereo": "unspecified"
    },
    "bond": { "bo": 1, "stereo": "unspecified" }
  },
  "molecules": [
    {
      "name": "48500020",
      "atoms": [
        { "z": 8 },
        { "z": 7, "impHs": 1 },
        { "z": 7, "impHs": 1 },
        { "z": 7 },
        { "z": 7, "impHs": 1 },
        { "z": 7 },
        { "impHs": 1 },
        { "impHs": 1 },
        { "impHs": 2 },
        {},
        { "impHs": 3 },
        { "impHs": 3 },
        {},
        {},
        {},
        { "impHs": 2 },
        { "impHs": 1 },
        { "impHs": 1 },
        { "impHs": 1 },
        { "impHs": 1 },
        {},
        { "impHs": 1 },
        { "impHs": 1 },
        { "impHs": 1 },
        { "impHs": 1 },
        {},
        {}
      ],
      "bonds": [
        { "bo": 2, "atoms": [0, 14] },
        { "atoms": [1, 7] },
        { "atoms": [1, 14] },
        { "atoms": [2, 9] },
        { "atoms": [2, 12] },
        { "bo": 2, "atoms": [3, 9] },
        { "atoms": [3, 13] },
        { "atoms": [4, 15] },
        { "atoms": [4, 20] },
        { "bo": 3, "atoms": [5, 26] },
        { "atoms": [6, 7] },
        { "atoms": [6, 8] },
        { "atoms": [6, 10] },
        { "atoms": [7, 9] },
        { "atoms": [8, 11] },
        { "bo": 2, "atoms": [12, 13] },
        { "atoms": [12, 16] },
        { "atoms": [13, 17] },
        { "atoms": [14, 15] },
        { "bo": 2, "atoms": [16, 18] },
        { "bo": 2, "atoms": [17, 19] },
        { "atoms": [18, 19] },
        { "bo": 2, "atoms": [20, 21] },
        { "atoms": [20, 22] },
        { "atoms": [21, 23] },
        { "bo": 2, "atoms": [22, 24] },
        { "bo": 2, "atoms": [23, 25] },
        { "atoms": [24, 25] },
        { "atoms": [25, 26] }
      ],
      "conformers": [
        {
          "dim": 2,
          "coords": [
            [8.2619, 2.1651],
            [6.7619, 1.299],
            [4.6783, 2.9698],
            [4.6783, 1.3603],
            [9.2619, 0.433],
            [11.7619, -3.8971],
            [6.7619, 3.0311],
            [6.2619, 2.1651],
            [7.7619, 3.0311],
            [5.2619, 2.1651],
            [6.2619, 3.8971],
            [8.2619, 3.8971],
            [3.732, 2.6651],
            [3.732, 1.6651],
            [7.7619, 1.299],
            [8.2619, 0.433],
            [2.866, 3.1651],
            [2.866, 1.1651],
            [2.0, 2.6651],
            [2.0, 1.6651],
            [9.7619, -0.433],
            [9.2619, -1.299],
            [10.7619, -0.433],
            [9.7619, -2.1651],
            [11.2619, -1.299],
            [10.7619, -2.1651],
            [11.2619, -3.0311]
          ]
        }
      ],
      "properties": {
        "PUBCHEM_COMPOUND_CID": 48500020,
        "PUBCHEM_COMPOUND_CANONICALIZED": 1,
        "PUBCHEM_CACTVS_COMPLEXITY": 536,
        "PUBCHEM_CACTVS_HBOND_ACCEPTOR": 4,
        "PUBCHEM_CACTVS_HBOND_DONOR": 3,
        "PUBCHEM_CACTVS_ROTATABLE_BOND": 7,
        "PUBCHEM_CACTVS_SUBSKEYS": "AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADSjBnwQz0LbJkAC4BydydACigC2hEqAJmaC4dJiI6KLAmbGUIAholgLIyC8QgAAOCAAAAAAAACAQAAAAAAAAQAAAAAAAAA==",
        "PUBCHEM_IUPAC_OPENEYE_NAME": "N-[1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-2-(4-cyanoanilino)acetamide",
        "PUBCHEM_IUPAC_CAS_NAME": "N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-cyanoanilino)acetamide",
        "PUBCHEM_IUPAC_NAME_MARKUP": "<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)-2-methylbutyl]-2-(4-cyanoanilino)acetamide",
        "PUBCHEM_IUPAC_NAME": "N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-cyanoanilino)acetamide",
        "PUBCHEM_IUPAC_SYSTEMATIC_NAME": "N-[1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-2-[(4-cyanophenyl)amino]ethanamide",
        "PUBCHEM_IUPAC_TRADITIONAL_NAME": "N-[1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-2-(4-cyanoanilino)acetamide",
        "PUBCHEM_IUPAC_INCHI": "InChI=1S/C21H23N5O/c1-3-14(2)20(21-24-17-6-4-5-7-18(17)25-21)26-19(27)13-23-16-10-8-15(12-22)9-11-16/h4-11,14,20,23H,3,13H2,1-2H3,(H,24,25)(H,26,27)",
        "PUBCHEM_IUPAC_INCHIKEY": "AFTQUNCXPZUOAO-UHFFFAOYSA-N",
        "PUBCHEM_XLOGP3_AA": 3.8,
        "PUBCHEM_EXACT_MASS": 361.1902,
        "PUBCHEM_MOLECULAR_FORMULA": "C21H23N5O",
        "PUBCHEM_MOLECULAR_WEIGHT": 361.4,
        "PUBCHEM_OPENEYE_CAN_SMILES": "CCC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CNC3=CC=C(C=C3)C#N",
        "PUBCHEM_OPENEYE_ISO_SMILES": "CCC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CNC3=CC=C(C=C3)C#N",
        "PUBCHEM_CACTVS_TPSA": 93.6,
        "PUBCHEM_MONOISOTOPIC_WEIGHT": 361.1902,
        "PUBCHEM_TOTAL_CHARGE": 0,
        "PUBCHEM_HEAVY_ATOM_COUNT": 27,
        "PUBCHEM_ATOM_DEF_STEREO_COUNT": 0,
        "PUBCHEM_ATOM_UDEF_STEREO_COUNT": 2,
        "PUBCHEM_BOND_DEF_STEREO_COUNT": 0,
        "PUBCHEM_BOND_UDEF_STEREO_COUNT": 0,
        "PUBCHEM_ISOTOPIC_ATOM_COUNT": 0,
        "PUBCHEM_COMPONENT_COUNT": 1,
        "PUBCHEM_CACTVS_TAUTO_COUNT": -1,
        "PUBCHEM_COORDINATE_TYPE": "1\n5\n255",
        "PUBCHEM_BONDANNOTATIONS": "13  14  8\n13  17  8\n14  18  8\n17  19  8\n18  20  8\n19  20  8\n8  2  3\n21  22  8\n21  23  8\n22  24  8\n23  25  8\n24  26  8\n25  26  8\n3  10  8\n3  13  8\n4  10  8\n4  14  8\n7  11  3",
        "CAN_SELFIES": "[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]"
      },
      "extensions": [
        {
          "name": "rdkitRepresentation",
          "formatVersion": 2,
          "toolkitVersion": "2022.03.5",
          "aromaticAtoms": [
            2, 3, 9, 12, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25
          ],
          "aromaticBonds": [
            3, 4, 5, 6, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27
          ],
          "cipRanks": [
            24, 20, 23, 21, 19, 22, 6, 12, 2, 17, 1, 0, 15, 14, 18, 11, 9, 8, 4,
            3, 13, 7, 7, 5, 5, 10, 16
          ],
          "atomRings": [
            [2, 9, 3, 13, 12],
            [16, 18, 19, 17, 13, 12],
            [21, 23, 25, 24, 22, 20]
          ]
        }
      ]
    }
  ]
}