70829923
  -OEChem-05102419072D

 48 48  0     1  0  0  0  0  0999 V2000
    8.1962    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  3  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70829923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADQrBHgQ+gJIIEACwBzRnRACCgCAxAiAI2CA4ZpgIoOLBkZHEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(1-chloro-1-methyl-pentyl)-3-pyridyl]-2-methyl-hexanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(2-chlorohexan-2-yl)-3-pyridinyl]-2-methylhexanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(2-chlorohexan-2-yl)pyridin-3-yl]-2-methylhexanenitrile

> <PUBCHEM_IUPAC_NAME>
4-[2-(2-chlorohexan-2-yl)pyridin-3-yl]-2-methylhexanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(2-chloranylhexan-2-yl)pyridin-3-yl]-2-methyl-hexanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(1-chloro-1-methyl-pentyl)-3-pyridyl]-2-methyl-hexanenitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27ClN2/c1-5-7-10-18(4,19)17-16(9-8-11-21-17)15(6-2)12-14(3)13-20/h8-9,11,14-15H,5-7,10,12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
TVFJGZATVRQBJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
306.1862766

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C)(C1=C(C=CC=N1)C(CC)CC(C)C#N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C)(C1=C(C=CC=N1)C(CC)CC(C)C#N)Cl

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.1862766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
5  1  3
11  17  3
14  18  8
18  19  8
2  19  8
2  8  8
4  9  3
6  14  8
6  8  8

$$$$