29593
  DSViewer          3D                             0

 21 20  0  0  0  0  0  0  0  0999 V2000
    9.3392   -0.3531   -0.0923 N   0  0  0  0  0  0  0  0  0  1
    2.4434    0.3812   -0.0713 C   0  0  0  0  0  0  0  0  0  2
    4.0169    0.9133    0.3550 C   0  0  0  0  0  0  0  0  0  3
    5.4340    0.1231   -0.2107 C   0  0  0  0  0  0  0  0  0  4
    1.3111    1.1819    0.6864 C   0  0  0  0  0  0  0  0  0  5
    2.2209   -1.1026    0.2830 C   0  0  0  0  0  0  0  0  0  6
    6.8950    0.8965    0.1812 C   0  0  0  0  0  0  0  0  0  7
    8.3089    0.1725    0.0223 C   0  0  0  0  0  0  0  0  0  8
    2.2419    0.5071   -1.1530 H   0  0  0  0  0  0  0  0  0  9
    4.0901    1.9474    0.0180 H   0  0  0  0  0  0  0  0  0 10
    4.0645    0.8810    1.4434 H   0  0  0  0  0  0  0  0  0 11
    5.4564   -0.8784    0.2188 H   0  0  0  0  0  0  0  0  0 12
    5.3703    0.0520   -1.2965 H   0  0  0  0  0  0  0  0  0 13
    0.3342    0.8069    0.3816 H   0  0  0  0  0  0  0  0  0 14
    1.3866    2.2408    0.4391 H   0  0  0  0  0  0  0  0  0 15
    1.4305    1.0510    1.7619 H   0  0  0  0  0  0  0  0  0 16
    1.2117   -1.3978   -0.0040 H   0  0  0  0  0  0  0  0  0 17
    2.3488   -1.2435    1.3562 H   0  0  0  0  0  0  0  0  0 18
    2.9448   -1.7170   -0.2525 H   0  0  0  0  0  0  0  0  0 19
    6.9407    1.7924   -0.4381 H   0  0  0  0  0  0  0  0  0 20
    6.8160    1.1828    1.2299 H   0  0  0  0  0  0  0  0  0 21
  1  8  3  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  7  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
85.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAADQCBAAACAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAkAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylhexanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-methylhexanenitrile

> <PUBCHEM_IUPAC_NAME>
5-methylhexanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylhexanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylhexanenitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13N/c1-7(2)5-3-4-6-8/h7H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CHWIKAJVZUSSML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
111.105

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13N

> <PUBCHEM_MOLECULAR_WEIGHT>
111.185

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC#N

> <PUBCHEM_CACTVS_TPSA>
23.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
