71378746
  -OEChem-05102418272D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8660   -3.7071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    2.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    2.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    3.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    3.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    2.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    4.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    4.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  3  0  0  0  0
  3 14  3  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAABgAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADwLBGiQ8gJIIEACwBjBnRACCgCAxByAI2CA4ZpgIoOLBk5GEIAhggADIyA8QgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14ClN3/c15-13-5-4-12(8-18-13)7-14(9-16,10-17)6-11-2-1-3-11/h4-5,8,11H,1-3,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
UCEGWDUYOFRSBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
259.0876252

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
259.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C1)CC(CC2=CN=C(C=C2)Cl)(C#N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C1)CC(CC2=CN=C(C=C2)Cl)(C#N)C#N

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.0876252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  15  8
12  16  8
15  17  8
17  18  8
4  16  8
4  18  8

$$$$