378
  -OEChem-10051720303D

 20 20  0     0  0  0  0  0  0999 V2000
    3.1682   -0.2266    0.0679 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.8745    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.9125   -1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    0.6840   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -1.1738    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    0.6720   -0.0161 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8361   -1.4755   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -0.2759   -0.0177 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6499    0.5932    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.0181    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    1.6314    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -0.7326    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.3438    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.0201    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    2.6659    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -1.5715    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    2.1779    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.0645   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.6659   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.2527    0.0375 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 19  1  0  0  0  0
  4 20  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
DB04214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

> <INCHI_KEY>
XZKIHKMTEMTJQX-UHFFFAOYSA-N

> <FORMULA>
C6H6NO6P

> <MOLECULAR_WEIGHT>
219.0887

> <EXACT_MASS>
218.993273441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7871748055873844

> <JCHEM_AVERAGE_POLARIZABILITY>
16.61297419464198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-nitrophenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.9557995379999997

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.732966687481505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7670475440085807

> <JCHEM_POLAR_SURFACE_AREA>
109.9

> <JCHEM_REFRACTIVITY>
45.23230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$