NMPC 1244-Methyl 8-octadecenoate (5364422)
 OpenBabel01112406133D

 57 56  0  0  0  0  0  0  0  0999 V2000
    0.9964   -0.1724   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -2.4625   -0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522    6.8623    3.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769    8.2163    4.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    6.5269    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561    9.4076    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    6.3983    2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7798    9.5627    3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    5.3828    3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    1.4775    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    1.5624    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.3596    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    1.7426    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4511    9.7450    4.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -1.0520    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    4.0173    2.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    2.9906    2.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -1.3664   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9783   10.9913    5.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -1.4245   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -0.1092   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3464    6.8302    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    6.0819    4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1109    8.3263    5.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822    8.2367    4.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129    7.2809    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    5.5960    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   10.3224    3.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728    9.3243    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    7.3762    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    6.1130    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0183   10.4240    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2236    8.6935    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.6607    4.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    5.3953    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    2.4313    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.3661   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    2.4052   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    0.6661    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.4621    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    0.4875    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    1.7937    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    0.8791    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    9.8143    4.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899    8.8638    5.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -1.2043    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -1.7712    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    3.8952    2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    3.1050    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -0.6633   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -2.3502   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425   11.8838    4.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5301   11.1125    6.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9147   10.9333    5.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9017   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.8084    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.3029   -1.3024 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  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5364422

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-octadec-8-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-8-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-8-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-8-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-8-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-8-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h11-12H,3-10,13-18H2,1-2H3/b12-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
KXOOHHMDCDXCBV-VAWYXSNFSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC=CCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC/C=C/CCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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

$$$$
