NMPC 1310-n-Hexadecanoic acid ethyl ester (12366)
 OpenBabel01112406343D

 56 55  0  0  0  0  0  0  0  0999 V2000
    1.1350    0.5516   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.3272   -2.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -0.7817    4.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -1.8535    3.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -0.7425    4.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -1.6041    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302   -2.0593    4.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.2844    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559   -2.4350    6.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -0.2098    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -1.4171    7.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -1.2683    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3870   -1.2773    7.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.0474   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0966   -2.5796    8.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    0.3106   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106   -3.1443    9.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    0.4121   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    0.3482   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -0.0180    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.9569    5.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    0.2100    4.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274   -2.8467    3.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -1.9021    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    0.0871    5.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631   -0.5033    3.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -1.6101    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -2.4459    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226   -1.9890    4.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843   -2.8761    4.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    0.5619    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -0.1511    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395   -3.4293    6.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -2.5450    6.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -0.3260    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.7972    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -1.7018    8.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -0.4327    7.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.2702    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -1.2984    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5914   -0.5185    8.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8260   -0.8905    6.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -1.1666   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -1.8459   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1731   -2.3870    8.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9708   -3.3314    7.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    1.1588   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.4241   -2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7413   -2.4112   10.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1758   -4.0436    9.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531   -3.4230    9.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -0.4650   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    1.2761   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -0.9546    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.1425    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    0.7498    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  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 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  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 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12366

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XIRNKXNNONJFQO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.8

>  <PUBCHEM_EXACT_MASS>
284.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.271530387

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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

$$$$
