13849
  DSViewer          3D                             0

 47 46  0  0  0  0  0  0  0  0999 V2000
   -1.3442    0.8551    0.0002 O   0  0  0  0  0  0  0  0  0  1
   -0.0959   -1.0523   -0.0003 O   0  0  0  0  0  0  0  0  0  2
    8.7404    0.8440    0.0004 C   0  0  0  0  0  0  0  0  0  3
   10.0213   -0.0257    0.0001 C   0  0  0  0  0  0  0  0  0  4
    7.4795   -0.0573    0.0001 C   0  0  0  0  0  0  0  0  0  5
   11.2732    0.8854    0.0004 C   0  0  0  0  0  0  0  0  0  6
    6.2087    0.8281    0.0004 C   0  0  0  0  0  0  0  0  0  7
   12.5560    0.0214    0.0001 C   0  0  0  0  0  0  0  0  0  8
    4.9322   -0.0510    0.0001 C   0  0  0  0  0  0  0  0  0  9
   13.8022    0.9355    0.0003 C   0  0  0  0  0  0  0  0  0 10
    3.6827    0.8633    0.0004 C   0  0  0  0  0  0  0  0  0 11
   15.0829    0.0731   -0.0000 C   0  0  0  0  0  0  0  0  0 12
    2.3851    0.0197    0.0001 C   0  0  0  0  0  0  0  0  0 13
   16.3247    0.9886    0.0002 C   0  0  0  0  0  0  0  0  0 14
    1.1649    0.9699    0.0003 C   0  0  0  0  0  0  0  0  0 15
   17.6034    0.1279   -0.0001 C   0  0  0  0  0  0  0  0  0 16
   -0.1214    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0 17
    8.7328    1.4728    0.8908 H   0  0  0  0  0  0  0  0  0 18
    8.7328    1.4734   -0.8895 H   0  0  0  0  0  0  0  0  0 19
   10.0316   -0.6550    0.8901 H   0  0  0  0  0  0  0  0  0 20
   10.0316   -0.6544   -0.8902 H   0  0  0  0  0  0  0  0  0 21
    7.4833   -0.6861   -0.8902 H   0  0  0  0  0  0  0  0  0 22
    7.4833   -0.6867    0.8901 H   0  0  0  0  0  0  0  0  0 23
   11.2617    1.5147   -0.8895 H   0  0  0  0  0  0  0  0  0 24
   11.2618    1.5141    0.8907 H   0  0  0  0  0  0  0  0  0 25
    6.2104    1.4569    0.8907 H   0  0  0  0  0  0  0  0  0 26
    6.2105    1.4575   -0.8895 H   0  0  0  0  0  0  0  0  0 27
   12.5686   -0.6079    0.8900 H   0  0  0  0  0  0  0  0  0 28
   12.5685   -0.6073   -0.8903 H   0  0  0  0  0  0  0  0  0 29
    4.9232   -0.6797   -0.8902 H   0  0  0  0  0  0  0  0  0 30
    4.9231   -0.6803    0.8901 H   0  0  0  0  0  0  0  0  0 31
   13.7895    1.5647   -0.8896 H   0  0  0  0  0  0  0  0  0 32
   13.7895    1.5641    0.8907 H   0  0  0  0  0  0  0  0  0 33
    3.7000    1.4918    0.8907 H   0  0  0  0  0  0  0  0  0 34
    3.7001    1.4924   -0.8896 H   0  0  0  0  0  0  0  0  0 35
   15.0964   -0.5561    0.8899 H   0  0  0  0  0  0  0  0  0 36
   15.0963   -0.5555   -0.8904 H   0  0  0  0  0  0  0  0  0 37
    2.3584   -0.6086   -0.8903 H   0  0  0  0  0  0  0  0  0 38
    2.3583   -0.6091    0.8900 H   0  0  0  0  0  0  0  0  0 39
   16.3112    1.6179   -0.8897 H   0  0  0  0  0  0  0  0  0 40
   16.3113    1.6173    0.8906 H   0  0  0  0  0  0  0  0  0 41
    1.2012    1.5977    0.8906 H   0  0  0  0  0  0  0  0  0 42
    1.2012    1.5982   -0.8896 H   0  0  0  0  0  0  0  0  0 43
   18.4789    0.7770    0.0001 H   0  0  0  0  0  0  0  0  0 44
   17.6183   -0.5012   -0.8902 H   0  0  0  0  0  0  0  0  0 45
   17.6184   -0.5018    0.8895 H   0  0  0  0  0  0  0  0  0 46
   -2.0849    0.1984    0.0000 H   0  0  0  0  0  0  0  0  0 47
  1 17  1  0  0  0
  1 47  1  0  0  0
  2 17  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  6  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  7  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  8  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  9  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 10  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 12  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 14  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentadecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
pentadecanoic acid

> <PUBCHEM_IUPAC_NAME>
pentadecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentadecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentadecanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
242.225

> <PUBCHEM_MOLECULAR_FORMULA>
C15H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.398

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$