17525
  DSViewer          3D                             0

 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8827    0.9367    0.0004 O   0  0  0  0  0  0  0  0  0  1
    3.7418   -1.0377    0.0001 O   0  0  0  0  0  0  0  0  0  2
    8.5284   -0.0195    0.0001 C   0  0  0  0  0  0  0  0  0  3
    9.8035    0.8425    0.0002 C   0  0  0  0  0  0  0  0  0  4
    7.2982    0.9035    0.0003 C   0  0  0  0  0  0  0  0  0  5
   11.0437   -0.0677   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    6.0119    0.0604    0.0003 C   0  0  0  0  0  0  0  0  0  7
   12.3148    0.8015   -0.0000 C   0  0  0  0  0  0  0  0  0  8
    2.3815    0.9091    0.0004 C   0  0  0  0  0  0  0  0  0  9
    1.2389   -0.1212    0.0003 C   0  0  0  0  0  0  0  0  0 10
    3.7031    0.1992    0.0003 C   0  0  0  0  0  0  0  0  0 11
   -0.1129    0.6153    0.0004 C   0  0  0  0  0  0  0  0  0 12
    8.5128   -0.6483   -0.8901 H   0  0  0  0  0  0  0  0  0 13
    8.5129   -0.6485    0.8902 H   0  0  0  0  0  0  0  0  0 14
    9.8156    1.4715   -0.8899 H   0  0  0  0  0  0  0  0  0 15
    9.8157    1.4713    0.8904 H   0  0  0  0  0  0  0  0  0 16
    7.3182    1.5322    0.8905 H   0  0  0  0  0  0  0  0  0 17
    7.3182    1.5324   -0.8897 H   0  0  0  0  0  0  0  0  0 18
   11.0333   -0.6968    0.8900 H   0  0  0  0  0  0  0  0  0 19
   11.0332   -0.6966   -0.8902 H   0  0  0  0  0  0  0  0  0 20
    5.9868   -0.5683    0.8903 H   0  0  0  0  0  0  0  0  0 21
    5.9867   -0.5681   -0.8899 H   0  0  0  0  0  0  0  0  0 22
   13.1950    0.1588   -0.0002 H   0  0  0  0  0  0  0  0  0 23
   12.3252    1.4308    0.8899 H   0  0  0  0  0  0  0  0  0 24
   12.3250    1.4310   -0.8899 H   0  0  0  0  0  0  0  0  0 25
    2.3059    1.5338   -0.8896 H   0  0  0  0  0  0  0  0  0 26
    2.3059    1.5335    0.8906 H   0  0  0  0  0  0  0  0  0 27
    1.3126   -0.7459   -0.8900 H   0  0  0  0  0  0  0  0  0 28
    1.3126   -0.7461    0.8903 H   0  0  0  0  0  0  0  0  0 29
   -0.9240   -0.1128    0.0003 H   0  0  0  0  0  0  0  0  0 30
   -0.1866    1.2406   -0.8894 H   0  0  0  0  0  0  0  0  0 31
   -0.1866    1.2404    0.8903 H   0  0  0  0  0  0  0  0  0 32
  1  7  1  0  0  0
  1 11  1  0  0  0
  2 11  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  8  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 12  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexyl butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid hexyl ester

> <PUBCHEM_IUPAC_NAME>
hexyl butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexyl butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid hexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XAPCMTMQBXLDBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
172.146

> <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
172.265

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC(=O)CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC(=O)CCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$