NMPC 1034-Ethyl Oleate (5363269)
 OpenBabel01112405343D

 60 59  0  0  0  0  0  0  0  0999 V2000
   -0.9015   -1.4437   -1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -1.9374   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037    8.3164    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842    6.9016    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    3.0128    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    1.6659   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2304    9.3712    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062    6.3985    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    4.2148   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    1.4293   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485    9.5323    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    6.4520    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    4.2313   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    1.2829   -2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519    9.8994    2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    5.4600    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    4.4611    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.1801   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9557   11.2119    2.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.1862   -1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.5877   -1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -2.4320   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1674    8.5848    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    8.3315    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3782    6.8556    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481    6.2194    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    3.0942    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    3.0502    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.5911   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    0.8665    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   10.3305    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199    9.1273    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2778    6.9818   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1556    5.3669    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    5.1377   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    4.2336   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.2437   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    0.5440   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9576   10.3028    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1884    8.6065    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    7.4490    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    6.2517   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    5.0124   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    3.3037   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    2.2360   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.0909   -3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281    9.9781    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3310    9.0992    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662    5.5394    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    3.7718    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.2849   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    0.2376   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0895   12.0299    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5132   11.4542    3.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8963   11.1608    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -2.6678   -2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -3.4832   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.5415   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -3.3045   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -2.3012   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5363269

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (<I>Z</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
ethyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-

>  <PUBCHEM_IUPAC_INCHIKEY>
LVGKNOAMLMIIKO-QXMHVHEDSA-N

>  <PUBCHEM_XLOGP3_AA>
8

>  <PUBCHEM_EXACT_MASS>
310.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
310.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <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>
1

>  <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

$$$$
