NMPC 1103-Heptadecanioc acid ethyl ester (26397)
 OpenBabel01112405463D

 59 58  0  0  0  0  0  0  0  0999 V2000
    1.0831   -0.6424   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -1.6391    2.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    3.0179   -3.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    3.0308   -3.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3254    1.5718   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.0778   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7089    4.7457   -6.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8938    4.3121   -5.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    2.3358    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.4557    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2551    6.2734   -5.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4581    0.4008   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
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  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
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  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
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  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
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 20 21  1  0  0  0  0
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 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>
26397

>  <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl heptadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
heptadecanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl heptadecanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl heptadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl heptadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadecanoic acid ethyl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
KNXMUFRWYNVISA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.4

>  <PUBCHEM_EXACT_MASS>
298.287180451

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H38O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
298.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)OCC

>  <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

$$$$
