NMPC 146-2-(octadeca-9Z,12Z-dienyloxy)ethanol (5365675)
 OpenBabel01112401343D

 60 59  0  0  0  0  0  0  0  0999 V2000
   -1.1752    4.4743    2.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    2.9533    3.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    3.7098    3.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    3.8567    4.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    4.6049    4.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    5.2427    3.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    4.4231    5.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    5.4313    2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    2.9716    6.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    4.3739    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819    2.5060    5.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.9298   11.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253    0.7384   12.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750    2.0602   10.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374    0.6530   12.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3217    2.2349    6.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.2266    8.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150    0.9062    9.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.9752    8.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    3.9173    3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779    1.9030   12.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    3.9253    4.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    2.6586    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    3.9391    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    3.6741    5.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    3.0596    3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    4.4019    3.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    5.6587    4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    6.0222    4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    5.4540    4.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    5.0553    6.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    4.7965    6.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    5.4609    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    6.4196    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.9221    7.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    2.2991    5.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    3.3500    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    4.5540    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.4359    4.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    2.8570   12.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    1.8476   11.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6061    0.7937   13.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3691   -0.1950   12.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5529    2.1160   10.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805    3.0220    9.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7181   -0.2077   12.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    0.4430   11.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.0003    6.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    3.1389    8.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    2.2407    8.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189   -0.0764    9.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    0.0479    8.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    2.8995    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    4.5385    4.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767    2.1205   13.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1561    1.7673   12.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7901    2.7776   12.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    3.6810    5.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    4.9048    4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    3.1353    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 60  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5365675

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAABgCAACBCAAAAAAAgAAAICAAAAAgBEAIAAQACAAAEgAALAAOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h6-7,9-10,21H,2-5,8,11-20H2,1H3/b7-6-,10-9-

>  <PUBCHEM_IUPAC_INCHIKEY>
LPJRIXGJBNDMDD-HZJYTTRNSA-N

>  <PUBCHEM_XLOGP3_AA>
6.6

>  <PUBCHEM_EXACT_MASS>
310.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
310.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCCOCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCCOCCO

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.287180451

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
