11508
  DSViewer          3D                             0

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.7968    1.1022   -0.1789 O   0  0  0  0  0  0  0  0  0  1
    4.1435    0.1839    0.0919 C   0  0  3  0  0  0  0  0  0  2
    5.3728    1.0879   -0.1250 C   0  0  0  0  0  0  0  0  0  3
    2.8610    1.0284   -0.0484 C   0  0  0  0  0  0  0  0  0  4
    4.1392   -0.9464   -0.9599 C   0  0  0  0  0  0  0  0  0  5
    6.6619    0.2585    0.0249 C   0  0  0  0  0  0  0  0  0  6
    1.6224    0.1398    0.1787 C   0  0  0  0  0  0  0  0  0  7
    4.1849   -0.2529    1.1001 H   0  0  0  0  0  0  0  0  0  8
    5.3335    1.5182   -1.1257 H   0  0  0  0  0  0  0  0  0  9
    5.3690    1.8879    0.6154 H   0  0  0  0  0  0  0  0  0 10
    2.8724    1.8288    0.6915 H   0  0  0  0  0  0  0  0  0 11
    2.8189    1.4585   -1.0491 H   0  0  0  0  0  0  0  0  0 12
    3.2692   -1.5845   -0.8048 H   0  0  0  0  0  0  0  0  0 13
    5.0474   -1.5406   -0.8593 H   0  0  0  0  0  0  0  0  0 14
    4.0977   -0.5133   -1.9593 H   0  0  0  0  0  0  0  0  0 15
    6.6669   -0.5421   -0.7149 H   0  0  0  0  0  0  0  0  0 16
    6.7034   -0.1708    1.0259 H   0  0  0  0  0  0  0  0  0 17
    0.7194    0.7418    0.0783 H   0  0  0  0  0  0  0  0  0 18
    1.6621   -0.2908    1.1793 H   0  0  0  0  0  0  0  0  0 19
    1.6086   -0.6610   -0.5607 H   0  0  0  0  0  0  0  0  0 20
    8.6252    0.5696   -0.0829 H   0  0  0  0  0  0  0  0  0 21
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  3  6  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  7  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
35.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAACAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylpentan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1-pentanol

> <PUBCHEM_IUPAC_NAME>
3-methylpentan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylpentan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylpentan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IWTBVKIGCDZRPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
102.104

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
102.175

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)CCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2  8  3

$$$$