化合物标识信息

概述

主要内容为小分子化合物的标识信息，包括化合物中英文名称，化学式，分子量，CAS号，结构式等。约1000万条。

数据结构

{
    "id": "（数据唯一标识）",
    "name_en": [
        "英文名称"
    ],
    "name_cn": [
        "中文名称"
    ],
    "molecular_formula": "化学式",
    "molecular_weight": "[浮点数]",
    "structural_formula": "结构式（图片存储路径）",
    "cas": [
        "CAS"
    ],
    "inchi": "InChi",
    "inchikey": "InChIKey",
    "smiles": "SMILES",
    "mol": "MOL",
    "mdl": [
        "MDL"
    ],
    "einecs": [
        "EINECS"
    ],
    "beilstein": [
        "Beilstein"
    ]
}

数据样例

{
    "id": "xx122",
    "name_en": [
        "N,N-diethylnicotinamide",
            "nikethamide",
            "N,N-diethylpyridine-3-carboxamide"
    ],
    "name_cn": [
        "尼可刹米",
            "N,N-二乙基烟酰胺",
            "可拉明",
            "烟酰乙胺",
            "二乙烟酰胺",
            "妥卡尼",
            "对氟苯乙醚"
    ],
    "molecular_formula": "C<sub>10</sub>H<sub>14</sub>N<sub>2</sub>O",
    "molecular_weight": 178.234,
    "structural_formula": "xxx.jpg",
    "cas": [
        "59-26-7"
    ],
    "inchi": "InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3",
    "inchikey": "NCYVXEGFNDZQCU-UHFFFAOYSA-N",
    "smiles": "CCN(CC)C(=O)C1=CN=CC=C1",
    "mol": "\n\n\n  0  0  0     0  0            999 V3000\nM  V30 BEGIN CTAB\nM  V30 COUNTS 13 13 0 0 0 REGNO=5743\nM  V30 BEGIN ATOM\nM  V30 1 C -19.3306 0.3785 0 0\nM  V30 2 C -20.6647 1.1519 0 0\nM  V30 3 N -19.3337 -1.1615 0 0\nM  V30 4 O -17.9954 1.1471 0 0\nM  V30 5 C -20.6647 2.6936 0 0\nM  V30 6 C -21.998 0.3881 0 0\nM  V30 7 C -18.0014 -1.933 0 0\nM  V30 8 C -20.6695 -1.9282 0 0\nM  V30 9 N -21.9951 3.473 0 0\nM  V30 10 C -23.3261 1.1584 0 0\nM  V30 11 C -18.005 -3.473 0 0\nM  V30 12 C -20.6724 -3.4682 0 0\nM  V30 13 C -23.3261 2.7027 0 0\nM  V30 END ATOM\nM  V30 BEGIN BOND\nM  V30 1 1 1 2\nM  V30 2 1 1 3\nM  V30 3 2 1 4\nM  V30 4 2 2 5\nM  V30 5 1 2 6\nM  V30 6 1 3 7\nM  V30 7 1 3 8\nM  V30 8 1 5 9\nM  V30 9 2 6 10\nM  V30 10 1 7 11\nM  V30 11 1 8 12\nM  V30 12 2 9 13\nM  V30 13 1 10 13\nM  V30 END BOND\nM  V30 END CTAB\nM  END\n",
    "mdl": [
        "MFCD00006386"
    ],
    "einecs": [],
    "beilstein": [],
}