NMPC 534-9-Octadecenoic acid; (Z)-, methyl ester (5364509)
 OpenBabel01112402173D

 57 56  0  0  0  0  0  0  0  0999 V2000
   -0.6892    1.8465    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    2.8104    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786   -8.3838    1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578   -6.9682    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.7784    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.3407    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076   -8.8623    3.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6814   -5.9033    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -3.5028    2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -0.4559    2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -8.9482    3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -5.8682    2.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -3.4980    2.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.2177    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300   -9.8646    2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -5.3874    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -4.3282    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    0.4117    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8342  -11.3007    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    1.8276    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    3.0978    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0430   -9.0732    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -8.4389    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520   -6.9390    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -6.7144    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -3.3349    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.7891    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.3373    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -0.9161    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527   -9.8397    3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -8.2006    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -6.0659    3.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326   -4.9194    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -4.5386    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -3.0515    3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.8935    3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    0.4972    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8354   -9.2991    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0659   -7.9459    3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -6.8464    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -5.2174    3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -3.8752    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -2.4868    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.1662    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.4282    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4062   -9.8494    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2099   -9.4819    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -5.9368    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -4.0623    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -0.1659    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.4464    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9704  -11.7121    3.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3912  -11.9250    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749  -11.3770    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    2.8997    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    3.5934    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    3.7399   -0.3552 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>
5364509

>  <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 (Z)-octadec-9-enoate

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-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-KHPPLWFESA-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

$$$$
