NMPC 1261-methyl-11-octadecenoate  (11-Octadecanoic acid methyl ester) (5364432)
 OpenBabel01112406153D

 57 56  0  0  0  0  0  0  0  0999 V2000
    1.0309   -0.4619   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -2.4907    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    1.5461   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    2.4141    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    1.4946   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    3.8805    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.8686    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006    4.5908   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.6210    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266    4.5409   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6274    8.5746    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    9.3321    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2052    7.1622    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6548    9.4615    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.5098    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862    5.2000    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    6.3080    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2931   10.2138    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.5805    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8321   11.6601    1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.2718   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    1.9179   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    0.5347   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    2.3351    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    2.0159    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    2.5023   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    0.9514   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    4.4081    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    3.9681    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    1.4079    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.0187    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.6383   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    4.1620   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -0.7484    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -0.9648    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906    5.0509   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856    3.5126   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420    9.1564    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320    8.5110    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   10.3247    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706    8.8382   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2931    7.1846    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    6.7373    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9079    9.9703   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097    8.4664    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -1.1969   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -2.5297    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    4.8252    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849    6.6688   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3816   10.1974    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857    9.7040    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0302   12.1877    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3640   12.1784    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7615   11.7294    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.7958   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.5729    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.8233   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  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 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  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 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
 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>
5364432

>  <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-11-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-11-octadecenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-octadec-11-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (E)-octadec-11-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-octadec-11-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-11-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/h8-9H,3-7,10-18H2,1-2H3/b9-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
PVVODBCDJBGMJL-CMDGGOBGSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
296.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C/CCCCCCCCCC(=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

$$$$
