4797
  -OEChem-10051720073D

 16 15  0     0  0  0  0  0  0999 V2000
    2.2234   -0.0536    0.0060 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.5186    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.9731    1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.9179   -1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.1761    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -1.3794    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    0.2044    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    0.7145   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4754   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -0.1577   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    1.1119    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.0887   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.7230    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    1.3388    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.2634   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    0.8371    0.6099 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  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03026

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)

> <INCHI_KEY>
BAXHHWZKQZIJID-UHFFFAOYSA-N

> <FORMULA>
C2H6NO6P

> <MOLECULAR_WEIGHT>
171.0459

> <EXACT_MASS>
170.993273441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9217691814107063

> <JCHEM_AVERAGE_POLARIZABILITY>
12.035664796189586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.9742841326666665

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.346351537527858

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.317573503787207

> <JCHEM_PKA_STRONGEST_BASIC>
-5.581908911818805

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
28.8056

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$