NMPC 528-9-Octadecanoic acid, methyl ester (8202)
 OpenBabel01112402153D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.0906   -0.3836    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    1.0156    2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6051   -2.3018   -8.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468   -1.9220   -6.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.4558   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.4394   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779   -3.6901   -8.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -2.8231   -5.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    0.4293   -2.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    0.9321   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6002   -3.8270   -8.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320   -2.9316   -5.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    0.1406   -4.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    1.3755    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2628   -2.8481   -9.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -1.5762   -5.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -1.2722   -4.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.4118    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -3.0073  -11.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.3823    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.2382    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -1.5400   -8.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -2.2604   -8.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1396   -1.9326   -6.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642   -0.8787   -6.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -1.4912   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.1455   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -0.7553   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.2024   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166   -3.9315   -9.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7044   -4.4494   -7.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -3.8281   -5.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -2.4320   -4.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    0.2940   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    1.4852   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    1.6945   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.9192   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8362   -4.8528   -9.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0530   -3.6997   -7.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -3.3710   -6.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289   -3.6164   -4.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.8489   -4.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.3145   -4.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    1.5266    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    2.3571    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3458   -3.0150   -9.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1084   -1.8143   -9.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -0.7841   -6.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -2.0675   -3.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -0.6038    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    0.7528    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9337   -4.0293  -11.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3067   -2.3236  -11.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025   -2.7795  -11.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -0.5566   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.8061    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.8774    0.9910 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>
8202

>  <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 octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
QYDYPVFESGNLHU-UHFFFAOYSA-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>
CCCCCCCCC=CCCCCCCCC(=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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  17  1

$$$$
