66926358
  -OEChem-04252407452D

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    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   10.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   12.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4651    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   12.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417    6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5866    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6871   11.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
66926358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQDCALAAgCoACDTLAAAAAEgAAAJCIEIAAgAQBIACQAQQAAEkAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dihydro-1<I>H</I>-imidazole;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME>
4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-imidazoline;(9Z,12Z)-octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O2.C3H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-5-3-4-1/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3H,1-2H2,(H,4,5)/b7-6-,10-9-;

> <PUBCHEM_IUPAC_INCHIKEY>
NGOUQSKNEGBFMS-NBTZWHCOSA-N

> <PUBCHEM_EXACT_MASS>
350.293328459

> <PUBCHEM_MOLECULAR_FORMULA>
C21H38N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O.C1CN=CN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.C1CN=CN1

> <PUBCHEM_CACTVS_TPSA>
61.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.293328459

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$