71378754
  -OEChem-04242401322D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8660   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  3  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  3  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADgLBGiQ+gJIIEACwBjBnRACCgCAxByAI2CA4ZpgIoOLBk5GEIAhggADIyA8QgEAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(6-chloro-3-pyridyl)methyl]-2-prop-1-enyl-propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(6-chloro-3-pyridinyl)methyl]-2-prop-1-enylpropanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(6-chloropyridin-3-yl)methyl]-2-prop-1-enylpropanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[(6-chloropyridin-3-yl)methyl]-2-prop-1-enylpropanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(6-chloranylpyridin-3-yl)methyl]-2-prop-1-enyl-propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(6-chloro-3-pyridyl)methyl]-2-prop-1-enyl-malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10ClN3/c1-2-5-12(8-14,9-15)6-10-3-4-11(13)16-7-10/h2-5,7H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JNJGVKCEBLBNRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
231.0563250

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
231.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(CC1=CN=C(C=C1)Cl)(C#N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC(CC1=CN=C(C=C1)Cl)(C#N)C#N

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.0563250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
2  10  8
2  15  8
7  10  8
7  9  8
8  13  1
9  14  8

$$$$