17754161
  -OEChem-10051719543D

 31 30  0     1  0  0  0  0  0999 V2000
   -1.5464    0.4911   -0.4923 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.2385   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -0.5720    0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    1.6649    0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    0.9580   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    0.5548   -1.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -0.1970    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -2.2704    0.9506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -1.3629   -0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6100   -0.7269    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -1.8026   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    2.7307    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.3016   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -2.6255    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    3.6979    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.9172   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -1.4702    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    0.0913    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -1.6016   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.3428   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    2.3365   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    3.2387   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -2.7396    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -3.0066    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -2.8170    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764   -2.0862    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -3.5828    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    4.0880    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    3.1926    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    4.5369    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    1.2543   -1.4558 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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02364

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(COP(=O)(OCC)OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1

> <INCHI_KEY>
MOFCKRBDMJNCOC-LURJTMIESA-N

> <FORMULA>
C7H16NO6P

> <MOLECULAR_WEIGHT>
241.1788

> <EXACT_MASS>
241.071523761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00451813267337986

> <JCHEM_AVERAGE_POLARIZABILITY>
21.982363843330113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-2.5419743240293733

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.187055762912153

> <JCHEM_PKA_STRONGEST_BASIC>
9.341594257788488

> <JCHEM_POLAR_SURFACE_AREA>
108.08000000000003

> <JCHEM_REFRACTIVITY>
51.3757

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$