5288464
  -OEChem-10051720373D

 19 18  0     0  0  0  0  0  0999 V2000
    2.4558   -0.0405    0.0108 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.9822   -1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.9289    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.9728    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.6327    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    1.3226   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -0.0251   -0.0557 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.8571   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.8063   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.1009    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -1.4806   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.5117    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    0.5876   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.6033    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -1.4359    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.4069   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.5305   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    1.4674    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.0646    0.0861 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 17  1  0  0  0  0
  3 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB04539

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C[NH2+]CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1

> <INCHI_KEY>
XDDAORKBJWWYJS-UHFFFAOYSA-O

> <FORMULA>
C3H9NO5P

> <MOLECULAR_WEIGHT>
170.081

> <EXACT_MASS>
170.021833915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7542873126142577

> <JCHEM_AVERAGE_POLARIZABILITY>
13.365391822753523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carboxymethyl)(phosphonomethyl)azanium

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-3.0993062486863834

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.950780985456626

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5832672592831109

> <JCHEM_PKA_STRONGEST_BASIC>
9.555003832872888

> <JCHEM_POLAR_SURFACE_AREA>
111.44

> <JCHEM_REFRACTIVITY>
42.769600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$