19602
  DSViewer          3D                             0

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.8161    0.8108    0.0003 O   0  0  0  0  0  0  0  0  0  1
    4.4199   -0.2265    0.0003 C   0  0  0  0  0  0  0  0  0  2
    5.9075   -0.6172    0.0002 C   0  0  0  0  0  0  0  0  0  3
    4.2967    1.3067   -0.0002 C   0  0  0  0  0  0  0  0  0  4
    6.0361   -2.1506    0.0007 C   0  0  0  0  0  0  0  0  0  5
    2.8478    1.6911   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    7.5257   -2.5395    0.0006 C   0  0  0  0  0  0  0  0  0  7
    2.3997    2.9390   -0.0004 C   0  0  0  0  0  0  0  0  0  8
    0.9496    2.8326   -0.0002 C   0  0  0  0  0  0  0  0  0  9
    0.6474    1.5322    0.0002 C   0  0  0  0  0  0  0  0  0 10
    3.9374   -0.6306   -0.8897 H   0  0  0  0  0  0  0  0  0 11
    3.9376   -0.6301    0.8906 H   0  0  0  0  0  0  0  0  0 12
    6.3891   -0.2128   -0.8901 H   0  0  0  0  0  0  0  0  0 13
    6.3892   -0.2123    0.8902 H   0  0  0  0  0  0  0  0  0 14
    4.7796    1.7102    0.8898 H   0  0  0  0  0  0  0  0  0 15
    4.7794    1.7097   -0.8905 H   0  0  0  0  0  0  0  0  0 16
    5.5548   -2.5554    0.8910 H   0  0  0  0  0  0  0  0  0 17
    5.5546   -2.5559   -0.8893 H   0  0  0  0  0  0  0  0  0 18
    7.6182   -3.6255    0.0009 H   0  0  0  0  0  0  0  0  0 19
    8.0076   -2.1341    0.8904 H   0  0  0  0  0  0  0  0  0 20
    8.0074   -2.1346   -0.8894 H   0  0  0  0  0  0  0  0  0 21
    2.9938    3.8529   -0.0008 H   0  0  0  0  0  0  0  0  0 22
    0.2409    3.6607   -0.0004 H   0  0  0  0  0  0  0  0  0 23
   -0.3588    1.1130    0.0004 H   0  0  0  0  0  0  0  0  0 24
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  2 12  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  2  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
80.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIyBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYeIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-pentylfuran

> <PUBCHEM_IUPAC_CAS_NAME>
2-pentylfuran

> <PUBCHEM_IUPAC_NAME>
2-pentylfuran

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pentylfuran

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amylfuran

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YVBAUDVGOFCUSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
138.104

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
138.207

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC=CO1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC=CO1

> <PUBCHEM_CACTVS_TPSA>
13.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  6  8
6  8  8
8  9  8
9  10  8

$$$$