Mrv0541 02231216332D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02907

> <DATABASE_NAME>
drugbank

> <SMILES>
N\C=C\OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/b2-1+

> <INCHI_KEY>
KYMLMTPYCDIFEC-OWOJBTEDSA-N

> <FORMULA>
C2H6NO4P

> <MOLECULAR_WEIGHT>
139.0471

> <EXACT_MASS>
139.003444197

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7946495593550225

> <JCHEM_AVERAGE_POLARIZABILITY>
10.17531563231041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1E)-2-aminoethenyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.365062082

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.71333771290424

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.663939797095988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5848485539970993

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
26.4616

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02907

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01321

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-Vinyl-Phosphate

$$$$