Mrv1572004191601272D          

 17 13  0  0  0  0            999 V2000
    0.8245    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    3.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.6197    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5225   -1.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -3.3342    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  3  0  0  0  0
 11  3  1  4  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 12 14  1  4  0  0  0
M  CHG  3  13  -1  15  -1  17   2
M  END
> <DATABASE_ID>
CHEM004553

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[Cl-].[Zn++].CN=C([O-])ON=CC(C)(C)CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2.2ClH.Zn/c1-9(2,5-4-6-10)7-12-14-8(13)11-3;;;/h7H,4-5H2,1-3H3,(H,11,13);2*1H;/q;;;+2/p-2

> <INCHI_KEY>
RXGQHSNCQOJUIJ-UHFFFAOYSA-L

> <FORMULA>
C9H15Cl2N3O2Zn

> <MOLECULAR_WEIGHT>
333.52

> <EXACT_MASS>
330.983274

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.210673506839786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
zinc(2+) ion 4,4-dimethyl-5-{[(methylcarboximidato)oxy]imino}pentanenitrile hydrochloride chloride

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.7156030361210115

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4020102150652156

> <JCHEM_PKA_STRONGEST_BASIC>
1.7563642324247097

> <JCHEM_POLAR_SURFACE_AREA>
80.8

> <JCHEM_REFRACTIVITY>
62.886

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion 4,4-dimethyl-5-{[(methylcarboximidato)oxy]imino}pentanenitrile hydrochloride chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zinc, dichloro(4,4-dimethyl-5((((methylamino)carbony

> <CAS>
58270-08-9

$$$$