71378745
  -OEChem-05122400352D

 29 30  0     0  0  0  0  0  0999 V2000
    2.8660   -3.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    2.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    3.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    4.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    4.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    3.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  3  0  0  0  0
  3 13  3  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAGAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADwLBGiQ8gJIIEACwBjBnRACCgCAxByAI2CA4ZpgIoOLBk5GEIAhggADIyA8QgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(6-chloro-3-pyridyl)methyl]-2-(cyclopropylmethyl)propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(6-chloro-3-pyridinyl)methyl]-2-(cyclopropylmethyl)propanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(6-chloropyridin-3-yl)methyl]-2-(cyclopropylmethyl)propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[(6-chloropyridin-3-yl)methyl]-2-(cyclopropylmethyl)propanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(6-chloranylpyridin-3-yl)methyl]-2-(cyclopropylmethyl)propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(6-chloro-3-pyridyl)methyl]-2-(cyclopropylmethyl)malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12ClN3/c14-12-4-3-11(7-17-12)6-13(8-15,9-16)5-10-1-2-10/h3-4,7,10H,1-2,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
WSHJZCKXFOZQJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
245.0719751

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
245.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CC(CC2=CN=C(C=C2)Cl)(C#N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1CC(CC2=CN=C(C=C2)Cl)(C#N)C#N

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.0719751

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  14  8
11  15  8
14  16  8
16  17  8
4  15  8
4  17  8

$$$$