71303148
  -OEChem-04252416402D

 22 23  0     0  0  0  0  0  0999 V2000
    2.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71303148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIAAAAADAqBHiAwgJIIEACwByRiRACigCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(6-chloro-2-pyridyl)benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-(6-chloro-2-pyridinyl)benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(6-chloropyridin-2-yl)benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-(6-chloropyridin-2-yl)benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(6-chloranylpyridin-2-yl)benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(6-chloro-2-pyridyl)benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H7ClN2/c13-12-3-1-2-11(15-12)10-6-4-9(8-14)5-7-10/h1-7H

> <PUBCHEM_IUPAC_INCHIKEY>
ANUHTNNEFBWJDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
214.0297759

> <PUBCHEM_MOLECULAR_FORMULA>
C12H7ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=NC(=C1)Cl)C2=CC=C(C=C2)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=NC(=C1)Cl)C2=CC=C(C=C2)C#N

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.0297759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  11  8
12  13  8
13  14  8
2  14  8
2  5  8
4  6  8
4  7  8
5  8  8
6  9  8
7  10  8
8  12  8
9  11  8

$$$$