Chemical Structure

scratch_32.py

from typing import NamedTuple, List


class Chemical_Structure(NamedTuple):
    name: str
    synonyms: List[str]
    iupac_name: str
    pubchem_cid: str
    inchi: str
    inchi_key: str
    smiles_canonical: str
    molecular_formula: str
    cas: str


structures: List[Chemical_Structure] = [
    Chemical_Structure(
        name="Phenylalanine",
        pubchem_cid="6140",
        iupac_name="(2S)-2-amino-3-phenylpropanoic acid",
        synonyms=[],
        inchi="InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",
        inchi_key="COLNVLDHVKWLRT-QMMMGPOBSA-N",
        smiles_canonical="C1=CC=C(C=C1)CC(C(=O)O)N",
        molecular_formula="C9H11NO2",
        cas="63-91-2,"
    ),
    Chemical_Structure(
        iupac_name="toluene",
        pubchem_cid="1140",
        synonyms=["toluene",
               "methylbenzene",
               "toluol"],
        inchi="InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",
        inchi_key="YXFVVABEGXRONW-UHFFFAOYSA-N",
        smiles_canonical="CC1=CC=CC=C1",
        molecular_formula="C7H8",
        cas="108-88-3",
    ),
    Chemical_Structure(
        name="Ethanol",
        iupac_name="ethanol",
        pubchem_cid="702",
        synonyms=[],
        inchi="InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",
        inchi_key="LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
        smiles_canonical="CCO",
        molecular_formula="C2H6O",
        cas="64-17-5",
    ),
    Chemical_Structure(
        name="Methanol",
        iupac_name="methanol",
        pubchem_cid="887",
        synonyms=["methyl alcohol",
               "wood alcohol",
               "carbinol"],
        inchi="InChI=1S/CH4O/c1-2/h2H,1H3",
        inchi_key="OKKJLVBELUTLKV-UHFFFAOYSA-N",
        smiles_canonical="CO",
        molecular_formula="CH4O",
        cas="67-56-1",
    ),
    Chemical_Structure(
        name="Amidogen",
        iupac_name="dideuteriomethanimine",
        pubchem_cid="142862",
        synonyms=["methylene-d2"],
        inchi="InChI=1S/CH3N/c1-2/h2H,1H2/i1D2",
        inchi_key="WDWDWGRYHDPSDS-DICFDUPASA-N",
        smiles_canonical="C=N",
        molecular_formula="CH3N",
        cas="51624-18-1",
    ),
    Chemical_Structure(
        name="Methyloxonium",
        iupac_name="methyloxidanium",
        pubchem_cid="12660727",
        synonyms=["methylene-d2"],
        inchi="InChI=1S/CH4O/c1-2/h2H,1H3/p+1",
        inchi_key="OKKJLVBELUTLKV-UHFFFAOYSA-O",
        smiles_canonical="C[OH2+]",
        molecular_formula="CH5O+",
        cas="",
    ),
    Chemical_Structure(
        name="Opicapone",
        iupac_name="5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,"
                   "4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol",
        pubchem_cid="135565903",
        synonyms=["ongentys"],
        inchi="InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9("
              "22)4-7/h3-4,22-23H,1-2H3",
        inchi_key="ASOADIZOVZTJSR-UHFFFAOYSA-N",
        smiles_canonical="CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]",
        molecular_formula="C15H10Cl2N4O6",
        cas="923287-50-7",
    ),
    Chemical_Structure(
        name="Acetylcarnitine",
        iupac_name="3-acetyloxy-4-(trimethylazaniumyl)butanoate",
        pubchem_cid="1",
        synonyms=["Acetyl-DL-carnitine","3-acetyloxy-4-(trimethylazaniumyl)butanoate"],
        inchi="InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3",
        inchi_key="RDHQFKQIGNGIED-UHFFFAOYSA-N",
        smiles_canonical="CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C",
        molecular_formula="C9H17NO4",
        cas="14992-62-2",
    ),
    Chemical_Structure(
        name="(3R)-3-(2,2-Dimethylpropanoyloxy)-4-(trimethylazaniumyl)butanoate",
        iupac="(3R)-3-(2,2-dimethylpropanoyloxy)-4-(trimethylazaniumyl)butanoate",
        pubchem_cid="134158431",
        synonyms=[],
        inchi="InChI=1S/C12H23NO4/c1-12(2,3)11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m1/s1",
        inchi_key="YICAQFPUDACYGQ-SECBINFHSA-N",
        smiles_canonical="CC(C)(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C",
        molecular_formula="C12H23NO4",
        cas="",
    ),
    Chemical_Structure(
        name="Diclofenac",
        iupac_name="2-[2-(2,6-dichloroanilino)phenyl]acetic acid",
        synonyms=[],
        inchi="InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",
        inchi_key="DCOPUUMXTXDBNB-UHFFFAOYSA-N",
        smiles_canonical="C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl",
        molecular_formula="C14H11Cl2NO2",
        cas="15307-86-5",
    ),
    Chemical_Structure(
        name="Lindane",
        iupac_name="1,2,3,4,5,6-hexachlorocyclohexane",
        synonyms=["beta-HCH", "gamma-HCH"],
        inchi="InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H",
        inchi_key="JLYXXMFPNIAWKQ-UHFFFAOYSA-N",
        smiles_canonical="C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl",
        molecular_formula="C6H6Cl6",
        cas="319-84-6",
    ),
    Chemical_Structure(
        name="Geraniol",
        iupac_name="(2E)-3,7-dimethylocta-2,6-dien-1-ol",
        synonyms=["Lemonol", "Geranyl alcohol", "trans-Geraniol"],
        inchi="InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",
        inchi_key="GLZPCOQZEFWAFX-JXMROGBWSA-N",
        smiles_canonical="CC(=CCCC(=CCO)C)C",
        molecular_formula="C10H18O",
        cas="106-24-1",
    )
]