NMPC 1251-Methyl n-octadecanoate (Methyl Stearate) (Octadecanoic acid methyl ester) (stearic acid, methyl ester)(8201)
 OpenBabel01112406143D

 59 58  0  0  0  0  0  0  0  0999 V2000
    1.0486   -0.6902   -0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -2.3154    1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    4.2075   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    4.1451   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003    5.3155   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    3.8626   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    6.7115   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    2.5054    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157    7.0778   -2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    1.3318   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4416    7.0791   -2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    1.2715   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1187    8.1114   -1.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.0403    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7315    9.5584   -2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.3382    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0654    9.9880   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -1.5165    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5523    9.8940   -3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -1.5933    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -0.3919   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659    4.3427   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    3.2481   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    5.0802   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    3.3826   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9929    5.2517   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    5.1526    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    4.6490    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    3.9251   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7951    7.4481   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    6.7873   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301    2.4646    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    2.4002    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042    8.0538   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    6.3795   -3.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    1.3943   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    0.3979   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    7.2576   -3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478    6.0875   -2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.1945   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.4916   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2045    7.9885   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8795    7.9083   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    1.8138    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    1.1813    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2412   10.2240   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    9.7067   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -0.4159    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.4043    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7364   11.0234   -3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030    9.3887   -4.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -1.4861   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -2.4503    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1297   10.4998   -3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7552   10.2560   -4.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9137    8.8627   -3.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.6210   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -0.4020    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275   -1.0962   -0.8532 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  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 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8201

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
214

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
methyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HPEUJPJOZXNMSJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
9

>  <PUBCHEM_EXACT_MASS>
298.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
298.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.287180451

>  <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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
