68212947
  -OEChem-05042417092D

 21 21  0     0  0  0  0  0  0999 V2000
    6.3301    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    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
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68212947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
194

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADQrBHiQ+gJIIEACwBzRnRACigCAxBSAA2CA4RpgIoOLBk5HEIAhggADIyA8QgEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-2-isopropyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-2-propan-2-yl-3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-2-propan-2-ylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
5-chloro-2-propan-2-ylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-2-propan-2-yl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-2-isopropyl-nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9ClN2/c1-6(2)9-7(4-11)3-8(10)5-12-9/h3,5-6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MSZYKVZODNWYPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
180.0454260

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
180.63

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

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

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.0454260

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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
2  10  8
2  5  8
5  8  8
8  9  8
9  11  8

$$$$