12533
  DSViewer          3D                             0

 55 54  0  0  0  0  0  0  0  0999 V2000
   -2.0527    0.4764   -0.0003 O   0  0  0  0  0  0  0  0  0  1
   10.4091    0.7626    0.0003 C   0  0  0  0  0  0  0  0  0  2
    9.1424   -0.1251   -0.0000 C   0  0  0  0  0  0  0  0  0  3
   11.6737   -0.1272   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    7.8777    0.7650    0.0004 C   0  0  0  0  0  0  0  0  0  5
   12.9403    0.7595    0.0003 C   0  0  0  0  0  0  0  0  0  6
    6.6104   -0.1212   -0.0000 C   0  0  0  0  0  0  0  0  0  7
   14.2020   -0.1325   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    5.3482    0.7714    0.0004 C   0  0  0  0  0  0  0  0  0  9
   15.4687    0.7511    0.0003 C   0  0  0  0  0  0  0  0  0 10
    4.0801   -0.1116   -0.0001 C   0  0  0  0  0  0  0  0  0 11
   16.7256   -0.1445   -0.0001 C   0  0  0  0  0  0  0  0  0 12
    2.8222    0.7846    0.0002 C   0  0  0  0  0  0  0  0  0 13
   17.9923    0.7355    0.0003 C   0  0  0  0  0  0  0  0  0 14
    1.5539   -0.0948   -0.0002 C   0  0  0  0  0  0  0  0  0 15
   19.2449   -0.1634   -0.0000 C   0  0  0  0  0  0  0  0  0 16
    0.3007    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0 17
   20.5114    0.7141    0.0004 C   0  0  0  0  0  0  0  0  0 18
   -0.9374   -0.0500   -0.0004 C   0  0  0  0  0  0  0  0  0 19
   10.4097    1.3921   -0.8895 H   0  0  0  0  0  0  0  0  0 20
   10.4097    1.3914    0.8908 H   0  0  0  0  0  0  0  0  0 21
    9.1418   -0.7538   -0.8904 H   0  0  0  0  0  0  0  0  0 22
    9.1418   -0.7546    0.8899 H   0  0  0  0  0  0  0  0  0 23
   11.6730   -0.7567    0.8898 H   0  0  0  0  0  0  0  0  0 24
   11.6730   -0.7559   -0.8905 H   0  0  0  0  0  0  0  0  0 25
    7.8787    1.3937    0.8908 H   0  0  0  0  0  0  0  0  0 26
    7.8787    1.3945   -0.8895 H   0  0  0  0  0  0  0  0  0 27
   12.9417    1.3890   -0.8896 H   0  0  0  0  0  0  0  0  0 28
   12.9417    1.3882    0.8907 H   0  0  0  0  0  0  0  0  0 29
    6.6087   -0.7499   -0.8904 H   0  0  0  0  0  0  0  0  0 30
    6.6087   -0.7507    0.8899 H   0  0  0  0  0  0  0  0  0 31
   14.2000   -0.7620    0.8898 H   0  0  0  0  0  0  0  0  0 32
   14.2000   -0.7612   -0.8905 H   0  0  0  0  0  0  0  0  0 33
    5.3505    1.4001    0.8908 H   0  0  0  0  0  0  0  0  0 34
    5.3505    1.4009   -0.8895 H   0  0  0  0  0  0  0  0  0 35
   15.4718    1.3806   -0.8896 H   0  0  0  0  0  0  0  0  0 36
   15.4718    1.3798    0.8907 H   0  0  0  0  0  0  0  0  0 37
    4.0767   -0.7403   -0.8905 H   0  0  0  0  0  0  0  0  0 38
    4.0766   -0.7411    0.8898 H   0  0  0  0  0  0  0  0  0 39
   16.7219   -0.7740    0.8898 H   0  0  0  0  0  0  0  0  0 40
   16.7219   -0.7732   -0.8905 H   0  0  0  0  0  0  0  0  0 41
    2.8262    1.4132    0.8906 H   0  0  0  0  0  0  0  0  0 42
    2.8263    1.4140   -0.8896 H   0  0  0  0  0  0  0  0  0 43
   17.9971    1.3650   -0.8895 H   0  0  0  0  0  0  0  0  0 44
   17.9971    1.3642    0.8907 H   0  0  0  0  0  0  0  0  0 45
    1.5490   -0.7235   -0.8906 H   0  0  0  0  0  0  0  0  0 46
    1.5488   -0.7243    0.8896 H   0  0  0  0  0  0  0  0  0 47
   19.2397   -0.7928    0.8898 H   0  0  0  0  0  0  0  0  0 48
   19.2397   -0.7921   -0.8904 H   0  0  0  0  0  0  0  0  0 49
    0.3063    1.4329    0.8904 H   0  0  0  0  0  0  0  0  0 50
    0.3065    1.4337   -0.8898 H   0  0  0  0  0  0  0  0  0 51
   21.3956    0.0768    0.0001 H   0  0  0  0  0  0  0  0  0 52
   20.5178    1.3432    0.8905 H   0  0  0  0  0  0  0  0  0 53
   20.5179    1.3440   -0.8892 H   0  0  0  0  0  0  0  0  0 54
   -0.8486   -1.1364   -0.0009 H   0  0  0  0  0  0  0  0  0 55
  1 19  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  5  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  6  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  7  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  8  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  9  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 15  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 19  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 55  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecanal

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanal

> <PUBCHEM_IUPAC_NAME>
octadecanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FWWQKRXKHIRPJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
268.277

> <PUBCHEM_MOLECULAR_FORMULA>
C18H36O

> <PUBCHEM_MOLECULAR_WEIGHT>
268.478

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
