985
  DSViewer          3D                             0

 50 49  0  0  0  0  0  0  0  0999 V2000
   -1.5915    0.8429   -0.0004 O   0  0  0  0  0  0  0  0  0  1
   -0.3496   -1.0709   -0.0003 O   0  0  0  0  0  0  0  0  0  2
    9.8257   -0.0174    0.0003 C   0  0  0  0  0  0  0  0  0  3
    8.5367    0.8514    0.0003 C   0  0  0  0  0  0  0  0  0  4
   11.0876    0.8909    0.0003 C   0  0  0  0  0  0  0  0  0  5
    7.2706   -0.0538    0.0002 C   0  0  0  0  0  0  0  0  0  6
   12.3721    0.0190    0.0003 C   0  0  0  0  0  0  0  0  0  7
    5.9888    0.8259    0.0002 C   0  0  0  0  0  0  0  0  0  8
   13.6347    0.9199    0.0003 C   0  0  0  0  0  0  0  0  0  9
    4.7093   -0.0595    0.0001 C   0  0  0  0  0  0  0  0  0 10
   14.9083    0.0384    0.0003 C   0  0  0  0  0  0  0  0  0 11
    3.4494    0.8489    0.0000 C   0  0  0  0  0  0  0  0  0 12
   16.1722    0.9297    0.0003 C   0  0  0  0  0  0  0  0  0 13
    2.1486    0.0015   -0.0001 C   0  0  0  0  0  0  0  0  0 14
   17.4349    0.0397    0.0003 C   0  0  0  0  0  0  0  0  0 15
    0.9226    0.9497   -0.0002 C   0  0  0  0  0  0  0  0  0 16
   18.6978    0.9247    0.0003 C   0  0  0  0  0  0  0  0  0 17
   -0.3694    0.1749   -0.0003 C   0  0  0  0  0  0  0  0  0 18
    9.8354   -0.6463    0.8905 H   0  0  0  0  0  0  0  0  0 19
    9.8354   -0.6464   -0.8898 H   0  0  0  0  0  0  0  0  0 20
    8.5280    1.4804    0.8904 H   0  0  0  0  0  0  0  0  0 21
    8.5281    1.4804   -0.8899 H   0  0  0  0  0  0  0  0  0 22
   11.0789    1.5199   -0.8899 H   0  0  0  0  0  0  0  0  0 23
   11.0789    1.5199    0.8904 H   0  0  0  0  0  0  0  0  0 24
    7.2767   -0.6829   -0.8899 H   0  0  0  0  0  0  0  0  0 25
    7.2766   -0.6829    0.8904 H   0  0  0  0  0  0  0  0  0 26
   12.3794   -0.6100    0.8905 H   0  0  0  0  0  0  0  0  0 27
   12.3794   -0.6101   -0.8898 H   0  0  0  0  0  0  0  0  0 28
    5.9875    1.4550    0.8903 H   0  0  0  0  0  0  0  0  0 29
    5.9876    1.4549   -0.8900 H   0  0  0  0  0  0  0  0  0 30
   13.6302    1.5490   -0.8899 H   0  0  0  0  0  0  0  0  0 31
   13.6302    1.5490    0.8904 H   0  0  0  0  0  0  0  0  0 32
    4.7032   -0.6886   -0.8900 H   0  0  0  0  0  0  0  0  0 33
    4.7031   -0.6885    0.8903 H   0  0  0  0  0  0  0  0  0 34
   14.9111   -0.5906    0.8905 H   0  0  0  0  0  0  0  0  0 35
   14.9111   -0.5907   -0.8898 H   0  0  0  0  0  0  0  0  0 36
    3.4642    1.4778    0.8902 H   0  0  0  0  0  0  0  0  0 37
    3.4643    1.4778   -0.8901 H   0  0  0  0  0  0  0  0  0 38
   16.1721    1.5588   -0.8899 H   0  0  0  0  0  0  0  0  0 39
   16.1721    1.5588    0.8904 H   0  0  0  0  0  0  0  0  0 40
    2.1232   -0.6271   -0.8902 H   0  0  0  0  0  0  0  0  0 41
    2.1230   -0.6270    0.8901 H   0  0  0  0  0  0  0  0  0 42
   17.4340   -0.5894    0.8905 H   0  0  0  0  0  0  0  0  0 43
   17.4340   -0.5894   -0.8898 H   0  0  0  0  0  0  0  0  0 44
    0.9596    1.5777    0.8900 H   0  0  0  0  0  0  0  0  0 45
    0.9598    1.5777   -0.8903 H   0  0  0  0  0  0  0  0  0 46
   19.5854    0.2921    0.0003 H   0  0  0  0  0  0  0  0  0 47
   18.7010    1.5543    0.8901 H   0  0  0  0  0  0  0  0  0 48
   18.7010    1.5542   -0.8896 H   0  0  0  0  0  0  0  0  0 49
   -2.3360    0.1904   -0.0005 H   0  0  0  0  0  0  0  0  0 50
  1 18  1  0  0  0
  1 50  1  0  0  0
  2 18  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  6  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  7  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  8  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
178

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
palmitic acid

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid

> <PUBCHEM_IUPAC_NAME>
hexadecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
256.24

> <PUBCHEM_MOLECULAR_FORMULA>
C16H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
256.424

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$