445375
  -OEChem-10051720193D

 15 14  0     0  0  0  0  0  0999 V2000
    1.6512   -0.0133   -0.0768 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.5669    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    1.1720   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.0352   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -1.2058    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.0048    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    0.7420   -0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    0.8885   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    0.0138   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.4208   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    1.6329    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.1266    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.9434   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    1.7361   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    0.4972   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LDKRAXXVBWHMRH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
ONC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)

> <INCHI_KEY>
LDKRAXXVBWHMRH-UHFFFAOYSA-N

> <FORMULA>
C2H6NO5P

> <MOLECULAR_WEIGHT>
155.0465

> <EXACT_MASS>
154.998358819

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1424551864356296

> <JCHEM_AVERAGE_POLARIZABILITY>
11.003661547041547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(hydroxycarbamoyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-2.521418272333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.084902869718666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6579703891763677

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5258844395426205

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
27.220799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$