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  • May 19, 2019 at 2:35 pm #6722

    karthikeyanalgae
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    984
    -OEChem-05191901392D

    49 48 0 0 0 0 0 0 0999 V2000
    2.0000 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
    9.7942 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    8.9282 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    10.6603 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    8.0622 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    11.5263 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    7.1962 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    12.3923 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    6.3301 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    13.2583 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    5.4641 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    14.1244 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    14.9904 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    15.8564 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
    10.1928 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    9.3957 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    8.5297 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    9.3267 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    10.2617 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    11.0588 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    8.4607 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    7.6636 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    11.9248 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    11.1278 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    6.7976 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    7.5947 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    11.9938 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    12.7908 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    6.7287 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    5.9316 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    13.6569 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    12.8598 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    5.0656 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    5.8626 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    13.7258 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    14.5229 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    4.9966 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    4.1996 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    15.3889 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    14.5919 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    3.3335 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    4.1306 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    15.5464 -1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    16.3933 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    16.1664 -0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    2.8660 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
    1 17 2 0 0 0 0
    2 3 1 0 0 0 0
    2 4 1 0 0 0 0
    2 18 1 0 0 0 0
    2 19 1 0 0 0 0
    3 5 1 0 0 0 0
    3 20 1 0 0 0 0
    3 21 1 0 0 0 0
    4 6 1 0 0 0 0
    4 22 1 0 0 0 0
    4 23 1 0 0 0 0
    5 7 1 0 0 0 0
    5 24 1 0 0 0 0
    5 25 1 0 0 0 0
    6 8 1 0 0 0 0
    6 26 1 0 0 0 0
    6 27 1 0 0 0 0
    7 9 1 0 0 0 0
    7 28 1 0 0 0 0
    7 29 1 0 0 0 0
    8 10 1 0 0 0 0
    8 30 1 0 0 0 0
    8 31 1 0 0 0 0
    9 11 1 0 0 0 0
    9 32 1 0 0 0 0
    9 33 1 0 0 0 0
    10 12 1 0 0 0 0
    10 34 1 0 0 0 0
    10 35 1 0 0 0 0
    11 13 1 0 0 0 0
    11 36 1 0 0 0 0
    11 37 1 0 0 0 0
    12 14 1 0 0 0 0
    12 38 1 0 0 0 0
    12 39 1 0 0 0 0
    13 15 1 0 0 0 0
    13 40 1 0 0 0 0
    13 41 1 0 0 0 0
    14 16 1 0 0 0 0
    14 42 1 0 0 0 0
    14 43 1 0 0 0 0
    15 17 1 0 0 0 0
    15 44 1 0 0 0 0
    15 45 1 0 0 0 0
    16 46 1 0 0 0 0
    16 47 1 0 0 0 0
    16 48 1 0 0 0 0
    17 49 1 0 0 0 0
    M END
    > <PUBCHEM_COMPOUND_CID>
    984

    > <PUBCHEM_COMPOUND_CANONICALIZED>
    1

    > <PUBCHEM_CACTVS_COMPLEXITY>
    143

    > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
    1

    > <PUBCHEM_CACTVS_HBOND_DONOR>
    0

    > <PUBCHEM_CACTVS_ROTATABLE_BOND>
    14

    > <PUBCHEM_CACTVS_SUBSKEYS>
    AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

    > <PUBCHEM_IUPAC_OPENEYE_NAME>
    hexadecanal

    > <PUBCHEM_IUPAC_CAS_NAME>
    hexadecanal

    > <PUBCHEM_IUPAC_NAME_MARKUP>
    hexadecanal

    > <PUBCHEM_IUPAC_NAME>
    hexadecanal

    > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
    hexadecanal

    > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
    palmitaldehyde

    > <PUBCHEM_IUPAC_INCHI>
    InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

    > <PUBCHEM_IUPAC_INCHIKEY>
    NIOYUNMRJMEDGI-UHFFFAOYSA-N

    > <PUBCHEM_XLOGP3_AA>
    7.1

    > <PUBCHEM_EXACT_MASS>
    240.245

    > <PUBCHEM_MOLECULAR_FORMULA>
    C16H32O

    > <PUBCHEM_MOLECULAR_WEIGHT>
    240.431

    > <PUBCHEM_OPENEYE_CAN_SMILES>
    CCCCCCCCCCCCCCCC=O

    > <PUBCHEM_OPENEYE_ISO_SMILES>
    CCCCCCCCCCCCCCCC=O

    > <PUBCHEM_CACTVS_TPSA>
    17.1

    > <PUBCHEM_MONOISOTOPIC_WEIGHT>
    240.245

    > <PUBCHEM_TOTAL_CHARGE>
    0

    > <PUBCHEM_HEAVY_ATOM_COUNT>
    17

    > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
    0

    > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
    0

    > <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
    5
    255

    $$$$

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