Mrv1652305261923502D          

 14 13  0  0  0  0            999 V2000
    2.3221    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.8996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -1.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    1.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006215

> <DATABASE_NAME>
foodb

> <SMILES>
CNC(=O)\C=C(/C)OP(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

> <INCHI_KEY>
KRTSDMXIXPKRQR-AATRIKPKSA-N

> <FORMULA>
C7H14NO5P

> <MOLECULAR_WEIGHT>
223.1635

> <EXACT_MASS>
223.060959075

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.257704819164605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.46633605000000006

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.726248169296571

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7483888146223093

> <JCHEM_POLAR_SURFACE_AREA>
73.86000000000001

> <JCHEM_REFRACTIVITY>
51.64460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monocrotophos

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB006215

> <GENERIC_NAME>
Momordin

$$$$