Mrv0541 02241221132D          

 13 12  0  0  0  0            999 V2000
    1.5146   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    0.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604   -1.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.9126    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004206

> <DATABASE_NAME>
foodb

> <SMILES>
COP(=O)(NC(=O)OC(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO5P/c1-5(2)12-6(8)7-13(9,10-3)11-4/h5H,1-4H3,(H,7,8,9)

> <INCHI_KEY>
XXRYFVCIMARHRS-UHFFFAOYSA-N

> <FORMULA>
C6H14NO5P

> <MOLECULAR_WEIGHT>
211.1528

> <EXACT_MASS>
211.060959075

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.07182726975185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-(dimethoxyphosphoryl)carbamate

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
0.5422240966666667

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.705647690125005

> <JCHEM_POLAR_SURFACE_AREA>
73.86

> <JCHEM_REFRACTIVITY>
45.50880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl N-(dimethoxyphosphoryl)carbamate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004206

> <GENERIC_NAME>
Avenin

$$$$