22873
  DSViewer          3D                             0

 38 37  0  0  0  0  0  0  0  0999 V2000
    7.1551    0.9499    0.0004 O   0  0  0  0  0  0  0  0  0  1
    5.9575   -0.9933   -0.0003 O   0  0  0  0  0  0  0  0  0  2
   10.7901   -0.0416   -0.0003 C   0  0  0  0  0  0  0  0  0  3
   12.0654    0.8212   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    9.5634    0.8853    0.0002 C   0  0  0  0  0  0  0  0  0  5
    3.4732    0.0183    0.0002 C   0  0  0  0  0  0  0  0  0  6
    2.1624    0.8254    0.0006 C   0  0  0  0  0  0  0  0  0  7
   13.3078   -0.0857   -0.0006 C   0  0  0  0  0  0  0  0  0  8
    8.2684    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  9
    4.6583    0.9975    0.0006 C   0  0  0  0  0  0  0  0  0 10
    0.9600   -0.1334    0.0003 C   0  0  0  0  0  0  0  0  0 11
    5.9558    0.2446    0.0002 C   0  0  0  0  0  0  0  0  0 12
   14.5762    0.7877   -0.0004 C   0  0  0  0  0  0  0  0  0 13
   -0.3443    0.6854    0.0006 C   0  0  0  0  0  0  0  0  0 14
   10.7735   -0.6701   -0.8906 H   0  0  0  0  0  0  0  0  0 15
   10.7737   -0.6708    0.8896 H   0  0  0  0  0  0  0  0  0 16
   12.0765    1.4505   -0.8900 H   0  0  0  0  0  0  0  0  0 17
   12.0767    1.4498    0.8903 H   0  0  0  0  0  0  0  0  0 18
    9.5875    1.5136    0.8906 H   0  0  0  0  0  0  0  0  0 19
    9.5873    1.5143   -0.8897 H   0  0  0  0  0  0  0  0  0 20
    3.5168   -0.6096    0.8901 H   0  0  0  0  0  0  0  0  0 21
    3.5167   -0.6089   -0.8901 H   0  0  0  0  0  0  0  0  0 22
    2.1244    1.4529    0.8910 H   0  0  0  0  0  0  0  0  0 23
    2.1243    1.4537   -0.8893 H   0  0  0  0  0  0  0  0  0 24
   13.2992   -0.7150    0.8893 H   0  0  0  0  0  0  0  0  0 25
   13.2990   -0.7143   -0.8910 H   0  0  0  0  0  0  0  0  0 26
    8.2348   -0.5744    0.8899 H   0  0  0  0  0  0  0  0  0 27
    8.2347   -0.5737   -0.8904 H   0  0  0  0  0  0  0  0  0 28
    4.6065    1.6249   -0.8893 H   0  0  0  0  0  0  0  0  0 29
    4.6066    1.6241    0.8910 H   0  0  0  0  0  0  0  0  0 30
    0.9953   -0.7612   -0.8901 H   0  0  0  0  0  0  0  0  0 31
    0.9954   -0.7619    0.8902 H   0  0  0  0  0  0  0  0  0 32
   15.4586    0.1478   -0.0008 H   0  0  0  0  0  0  0  0  0 33
   14.5847    1.4168    0.8897 H   0  0  0  0  0  0  0  0  0 34
   14.5845    1.4175   -0.8900 H   0  0  0  0  0  0  0  0  0 35
   -1.1988    0.0087    0.0004 H   0  0  0  0  0  0  0  0  0 36
   -0.3793    1.3143   -0.8890 H   0  0  0  0  0  0  0  0  0 37
   -0.3793    1.3136    0.8908 H   0  0  0  0  0  0  0  0  0 38
  1  9  1  0  0  0
  1 12  1  0  0  0
  2 12  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4  8  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  9  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 11  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 13  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 14  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexyl hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid hexyl ester

> <PUBCHEM_IUPAC_NAME>
hexyl hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexyl hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid hexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NCDCLPBOMHPFCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
200.178

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.318

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC(=O)CCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC(=O)CCCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

$$$$