NMPC 532-9-Octadecenoic acid methyl ester (5280590)
 OpenBabel01112402163D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.1202    0.4209   -0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.7361   -2.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    1.1779    8.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0225    0.9904    7.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.2154    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.2093    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0500    2.4968    9.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356    2.0271    6.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.8066    2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.1010    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716    2.6245    9.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    2.1279    6.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.6998    4.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.3516   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2393    1.5280   10.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    0.8108    5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    0.6479    4.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -0.2528   -1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462    1.4940   11.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -0.2107   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    0.2533   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    0.3312    9.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    1.1226    8.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1150    1.0152    6.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429   -0.0196    6.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    1.2246    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    0.0324    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    0.3965    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    1.0595    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    2.6063   10.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    3.3410    8.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8614    3.0147    6.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7638    1.7687    5.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -0.6759    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.8224    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -1.9487    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -1.1071    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8031    3.6012    9.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0247    2.6325    8.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    2.4396    7.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    2.9124    5.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.4959    4.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.8757    4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -1.4880   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -2.3041   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3213    1.7008   10.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0885    0.5461    9.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -0.0645    6.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    1.5241    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.7386   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -0.4637   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9040    2.4612   11.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899    0.7328   12.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6815    1.2485   11.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.4381    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.7682   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.9794   -0.8119 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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  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 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  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>
5280590

>  <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-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-9-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/h10-11H,3-9,12-18H2,1-2H3/b11-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
QYDYPVFESGNLHU-ZHACJKMWSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=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

$$$$
