557527
  DSViewer          3D                             0

 50 49  0  0  0  0  0  0  0  0999 V2000
   -1.5268    0.5080   -0.0000 O   0  0  0  0  0  0  0  0  0  1
    9.6406   -0.1200    0.0003 C   0  0  0  0  0  0  0  0  0  2
    8.3843    0.7757    0.0001 C   0  0  0  0  0  0  0  0  0  3
   10.9067    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  4
    7.1178   -0.1057    0.0003 C   0  0  0  0  0  0  0  0  0  5
   12.1626   -0.1341    0.0002 C   0  0  0  0  0  0  0  0  0  6
    5.8626    0.7912    0.0001 C   0  0  0  0  0  0  0  0  0  7
   13.4285    0.7469   -0.0000 C   0  0  0  0  0  0  0  0  0  8
    4.5957   -0.0884    0.0003 C   0  0  0  0  0  0  0  0  0  9
   14.6825   -0.1501    0.0002 C   0  0  0  0  0  0  0  0  0 10
    3.3430    0.8104    0.0001 C   0  0  0  0  0  0  0  0  0 11
   15.9481    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0 12
    2.0759   -0.0670    0.0003 C   0  0  0  0  0  0  0  0  0 13
   17.1998   -0.1690    0.0003 C   0  0  0  0  0  0  0  0  0 14
    0.8257    0.8337   -0.0000 C   0  0  0  0  0  0  0  0  0 15
   18.4342    0.6873    0.0001 C   0  0  0  0  0  0  0  0  0 16
   -0.4114   -0.0197    0.0002 C   0  0  0  0  0  0  0  0  0 17
   19.6378    0.1206    0.0003 C   0  0  0  0  0  0  0  0  0 18
    9.6371   -0.7488    0.8906 H   0  0  0  0  0  0  0  0  0 19
    9.6371   -0.7493   -0.8897 H   0  0  0  0  0  0  0  0  0 20
    8.3879    1.4050    0.8900 H   0  0  0  0  0  0  0  0  0 21
    8.3878    1.4045   -0.8902 H   0  0  0  0  0  0  0  0  0 22
   10.9103    1.3906   -0.8903 H   0  0  0  0  0  0  0  0  0 23
   10.9103    1.3911    0.8900 H   0  0  0  0  0  0  0  0  0 24
    7.1139   -0.7350   -0.8896 H   0  0  0  0  0  0  0  0  0 25
    7.1139   -0.7345    0.8906 H   0  0  0  0  0  0  0  0  0 26
   12.1589   -0.7629    0.8905 H   0  0  0  0  0  0  0  0  0 27
   12.1589   -0.7634   -0.8897 H   0  0  0  0  0  0  0  0  0 28
    5.8669    1.4205    0.8901 H   0  0  0  0  0  0  0  0  0 29
    5.8669    1.4200   -0.8902 H   0  0  0  0  0  0  0  0  0 30
   13.4326    1.3758   -0.8903 H   0  0  0  0  0  0  0  0  0 31
   13.4326    1.3763    0.8899 H   0  0  0  0  0  0  0  0  0 32
    4.5908   -0.7178   -0.8896 H   0  0  0  0  0  0  0  0  0 33
    4.5908   -0.7173    0.8906 H   0  0  0  0  0  0  0  0  0 34
   14.6782   -0.7790    0.8905 H   0  0  0  0  0  0  0  0  0 35
   14.6782   -0.7795   -0.8897 H   0  0  0  0  0  0  0  0  0 36
    3.3483    1.4397    0.8900 H   0  0  0  0  0  0  0  0  0 37
    3.3483    1.4392   -0.8902 H   0  0  0  0  0  0  0  0  0 38
   15.9529    1.3582   -0.8903 H   0  0  0  0  0  0  0  0  0 39
   15.9529    1.3587    0.8900 H   0  0  0  0  0  0  0  0  0 40
    2.0700   -0.6963   -0.8897 H   0  0  0  0  0  0  0  0  0 41
    2.0700   -0.6958    0.8906 H   0  0  0  0  0  0  0  0  0 42
   17.1947   -0.7979    0.8906 H   0  0  0  0  0  0  0  0  0 43
   17.1947   -0.7984   -0.8897 H   0  0  0  0  0  0  0  0  0 44
    0.8321    1.4630    0.8900 H   0  0  0  0  0  0  0  0  0 45
    0.8321    1.4625   -0.8903 H   0  0  0  0  0  0  0  0  0 46
   18.3435    1.7735   -0.0003 H   0  0  0  0  0  0  0  0  0 47
   -0.3233   -1.1061    0.0005 H   0  0  0  0  0  0  0  0  0 48
   19.7288   -0.9656    0.0006 H   0  0  0  0  0  0  0  0  0 49
   20.5330    0.7425    0.0001 H   0  0  0  0  0  0  0  0  0 50
  1 17  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 19  1  0  0  0
  2 20  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  2  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
557527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAIAAAAAAACIAChSgAAAAAAgAAAIAAEAAAgAABIAAQAAAAAAgAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptadec-16-enal

> <PUBCHEM_IUPAC_CAS_NAME>
16-heptadecenal

> <PUBCHEM_IUPAC_NAME>
heptadec-16-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptadec-16-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadec-16-enal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2,17H,1,3-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
JDOJVMJYUULLEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
252.245

> <PUBCHEM_MOLECULAR_FORMULA>
C17H32O

> <PUBCHEM_MOLECULAR_WEIGHT>
252.435

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCCCCCCCCCCCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCCCCCCCCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.245

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
