NMPC 760-cis-13-Octadecenoic acid, methyl ester (12541027)
 OpenBabel01112403393D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.0367    0.7416    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    1.3436   -2.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -2.3147    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -3.1881    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.8826    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -2.6460    3.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -0.8250    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146   -2.5973    3.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -1.3550   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -3.9616    3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.4913   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548   -5.0518    4.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.9700   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -4.7457    5.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -6.8761    6.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150   -5.5022    6.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -7.8772    7.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    1.0760   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2232   -7.6344    8.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7433   -7.6404    8.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.4426    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -2.2817    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -2.7881    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -4.2097    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -3.2860    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -0.3806    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -0.3050    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -3.2598    4.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.6437    3.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -1.3949    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.2039    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -2.1962    4.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -1.8827    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.3799   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.4456    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0652   -3.8514    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -4.2862    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -0.5271   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.9419   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -6.0089    4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -5.1509    4.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    1.4709   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    1.5359   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -3.7931    6.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2263   -6.8453    6.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -7.2424    5.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -5.0864    7.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419   -8.8862    7.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -7.8608    7.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441   -8.4198    9.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8518   -6.6864    9.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417   -8.5569    8.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0928   -7.5794    9.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1635   -6.7843    8.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -0.2018    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -0.1055   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    1.3653    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  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 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  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 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 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>
12541027

>  <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-13-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-13-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-octadec-13-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (Z)-octadec-13-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-octadec-13-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-13-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/h6-7H,3-5,8-18H2,1-2H3/b7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
OPLQDSJPOHPOSZ-SREVYHEPSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C\CCCCCCCCCCCC(=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

$$$$
