447358
  -OEChem-10051720103D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.1532   -1.4812   -0.0859 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2913    1.2266    0.0752 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -0.9714   -0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -0.1838    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -2.4488    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843   -2.1133   -1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    1.9600    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    0.8107   -0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    2.0157   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    0.6691    0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.0178   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.3576    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.0688   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -0.2127    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.8766   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    0.6919   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    0.5286    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -1.0831    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.7519   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    0.2082   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.6125   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    0.2193    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -1.2069    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -0.3158    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -3.3692    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    2.8859    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    1.4970   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03165

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCO[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
QGKJQRINUQGSJM-UHFFFAOYSA-N

> <FORMULA>
C4H13NO7P2

> <MOLECULAR_WEIGHT>
249.096

> <EXACT_MASS>
249.016724799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4407597822061864

> <JCHEM_AVERAGE_POLARIZABILITY>
19.725089051376017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[2-(dimethylamino)ethoxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-2.7341933395202442

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1879943260161108

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7561049167274183

> <JCHEM_PKA_STRONGEST_BASIC>
9.096161160637276

> <JCHEM_POLAR_SURFACE_AREA>
116.53

> <JCHEM_REFRACTIVITY>
48.0262

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$