Mrv0541 05041409102D          

  8  7  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
DB04755

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-]CCCOP(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O4P/c4-2-1-3-7-8(5)6/h1-3H2/q-1

> <INCHI_KEY>
GVQSIYRMPBGDCV-UHFFFAOYSA-N

> <FORMULA>
C3H6O4P

> <MOLECULAR_WEIGHT>
137.0511

> <EXACT_MASS>
137.000370192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.909052731045134e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
10.70294535023279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(phosphooxy)propan-1-olate

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.8712999999999996

> <ALOGPS_LOGS>
0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.898720849274614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0982697554964673

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
38.4767

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PROPYL-1-PHOSPHATE

$$$$