NMPC 1376-Palmityl acetate (12393)
 OpenBabel01112406433D

 56 55  0  0  0  0  0  0  0  0999 V2000
    1.2673   -0.4633    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.4961   -0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    5.6197    3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    6.8642    3.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.3514    3.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    7.0732    5.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    4.0980    4.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    7.3030    5.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    3.9559    2.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    8.5747    4.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    2.8282    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    9.8411    5.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.4480    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   10.1008    6.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.9380    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   10.2583    7.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    0.6821    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3124   11.4060    6.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.4645   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    0.7730   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    5.7463    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    5.5128    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    7.7395    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    6.7924    3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    4.4085    5.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    3.4969    3.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    7.9081    5.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    6.2144    5.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    4.9086    4.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    3.2058    4.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    7.3399    6.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    6.4474    5.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    4.8922    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    3.7926    2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    8.6483    4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    8.5036    3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    2.9297    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.9501    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   10.6978    4.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    9.7871    5.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    1.4675    3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    0.7271    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   11.0057    7.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    9.2896    7.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.6543    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.0031    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   10.4392    8.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    9.3288    7.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    1.5487   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    0.4306    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   12.3440    6.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470   11.5220    6.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351   11.2344    5.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.6589   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    0.8983    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    0.6395   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  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 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
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  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>
12393

>  <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid hexadecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecyl acetate

>  <PUBCHEM_IUPAC_NAME>
hexadecyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid cetyl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
LSTDYDRCKUBPDI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.7

>  <PUBCHEM_EXACT_MASS>
284.271530387

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOC(=O)C

>  <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

$$$$
