5281
  DSViewer          3D                             0

 56 55  0  0  0  0  0  0  0  0999 V2000
   -2.1256    0.8665   -0.0001 O   0  0  0  0  0  0  0  0  0  1
   -0.9050   -1.0621   -0.0007 O   0  0  0  0  0  0  0  0  0  2
   10.7022    0.8889    0.0003 C   0  0  0  0  0  0  0  0  0  3
    9.4205   -0.0205    0.0002 C   0  0  0  0  0  0  0  0  0  4
   12.0085    0.0193    0.0002 C   0  0  0  0  0  0  0  0  0  5
    8.1105    0.8471    0.0003 C   0  0  0  0  0  0  0  0  0  6
   13.2894    0.9230    0.0003 C   0  0  0  0  0  0  0  0  0  7
    6.8252   -0.0591    0.0001 C   0  0  0  0  0  0  0  0  0  8
   14.5842    0.0448    0.0002 C   0  0  0  0  0  0  0  0  0  9
    5.5235    0.8190    0.0002 C   0  0  0  0  0  0  0  0  0 10
   15.8640    0.9389    0.0002 C   0  0  0  0  0  0  0  0  0 11
    4.2276   -0.0681   -0.0001 C   0  0  0  0  0  0  0  0  0 12
   17.1427    0.0503    0.0001 C   0  0  0  0  0  0  0  0  0 13
    2.9508    0.8389    0.0001 C   0  0  0  0  0  0  0  0  0 14
   18.4193    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0 15
    1.6352   -0.0084   -0.0002 C   0  0  0  0  0  0  0  0  0 16
   19.6816    0.0366   -0.0001 C   0  0  0  0  0  0  0  0  0 17
    0.4009    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0 18
   20.9533    0.9129   -0.0002 C   0  0  0  0  0  0  0  0  0 19
   -0.9078    0.1760   -0.0003 C   0  0  0  0  0  0  0  0  0 20
   10.6929    1.5181   -0.8897 H   0  0  0  0  0  0  0  0  0 21
   10.6928    1.5178    0.8906 H   0  0  0  0  0  0  0  0  0 22
    9.4306   -0.6494   -0.8901 H   0  0  0  0  0  0  0  0  0 23
    9.4306   -0.6497    0.8902 H   0  0  0  0  0  0  0  0  0 24
   12.0170   -0.6099    0.8903 H   0  0  0  0  0  0  0  0  0 25
   12.0170   -0.6097   -0.8900 H   0  0  0  0  0  0  0  0  0 26
    8.1013    1.4759    0.8905 H   0  0  0  0  0  0  0  0  0 27
    8.1013    1.4763   -0.8897 H   0  0  0  0  0  0  0  0  0 28
   13.2836    1.5521   -0.8897 H   0  0  0  0  0  0  0  0  0 29
   13.2836    1.5519    0.8905 H   0  0  0  0  0  0  0  0  0 30
    6.8317   -0.6879   -0.8902 H   0  0  0  0  0  0  0  0  0 31
    6.8316   -0.6883    0.8901 H   0  0  0  0  0  0  0  0  0 32
   14.5886   -0.5843    0.8903 H   0  0  0  0  0  0  0  0  0 33
   14.5885   -0.5842   -0.8900 H   0  0  0  0  0  0  0  0  0 34
    5.5213    1.4479    0.8905 H   0  0  0  0  0  0  0  0  0 35
    5.5214    1.4483   -0.8898 H   0  0  0  0  0  0  0  0  0 36
   15.8631    1.5680   -0.8899 H   0  0  0  0  0  0  0  0  0 37
   15.8632    1.5679    0.8904 H   0  0  0  0  0  0  0  0  0 38
    4.2221   -0.6970   -0.8904 H   0  0  0  0  0  0  0  0  0 39
    4.2221   -0.6974    0.8899 H   0  0  0  0  0  0  0  0  0 40
   17.1422   -0.5789    0.8902 H   0  0  0  0  0  0  0  0  0 41
   17.1421   -0.5788   -0.8901 H   0  0  0  0  0  0  0  0  0 42
    2.9650    1.4675    0.8904 H   0  0  0  0  0  0  0  0  0 43
    2.9651    1.4680   -0.8898 H   0  0  0  0  0  0  0  0  0 44
   18.4232    1.5634   -0.8901 H   0  0  0  0  0  0  0  0  0 45
   18.4234    1.5633    0.8902 H   0  0  0  0  0  0  0  0  0 46
    1.6082   -0.6367   -0.8905 H   0  0  0  0  0  0  0  0  0 47
    1.6081   -0.6372    0.8898 H   0  0  0  0  0  0  0  0  0 48
   19.6771   -0.5925    0.8900 H   0  0  0  0  0  0  0  0  0 49
   19.6769   -0.5925   -0.8903 H   0  0  0  0  0  0  0  0  0 50
    0.4406    1.5732    0.8904 H   0  0  0  0  0  0  0  0  0 51
    0.4407    1.5738   -0.8899 H   0  0  0  0  0  0  0  0  0 52
   21.8359    0.2734   -0.0003 H   0  0  0  0  0  0  0  0  0 53
   20.9614    1.5424    0.8897 H   0  0  0  0  0  0  0  0  0 54
   20.9612    1.5424   -0.8901 H   0  0  0  0  0  0  0  0  0 55
   -2.8806    0.2215   -0.0003 H   0  0  0  0  0  0  0  0  0 56
  1 20  1  0  0  0
  1 56  1  0  0  0
  2 20  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  7  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  8  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  9  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 18  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
stearic acid

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid

> <PUBCHEM_IUPAC_NAME>
octadecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.4

> <PUBCHEM_EXACT_MASS>
284.272

> <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.477

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.272

> <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

$$$$