Mrv0541 02241214462D          

 14 15  0  0  0  0            999 V2000
    1.3709   -1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.1026    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -1.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.1026    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    0.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029203

> <DATABASE_NAME>
chemdb

> <SMILES>
C[S]1[Fe]2(N=O)(N=O)[S](C)[Fe]12(N=O)N=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH3S.2Fe.4NO/c2*1-2;;;4*1-2/h2*1H3;;;;;;/q;;2*+2;4*-1

> <INCHI_KEY>
KFULJHPUIROTDJ-UHFFFAOYSA-N

> <FORMULA>
C2H6Fe2N4O4S2

> <MOLECULAR_WEIGHT>
325.913

> <EXACT_MASS>
325.852930346

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.618127789489257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <ALOGPS_LOGP>
1.53

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
117.72

> <JCHEM_REFRACTIVITY>
48.031400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis(m-methanethiolato)tetranitrosyldiiron

> <CAS>
16071-96-8

$$$$