H23
  Mrv0541 02241213422D          

 21 20  0  0  0  0            999 V2000
   -3.6870   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    1.0839    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897   -0.3073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    0.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -1.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07873

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)

> <INCHI_KEY>
KKVZONPEMODBBG-UHFFFAOYSA-N

> <FORMULA>
C12H28O7P2

> <MOLECULAR_WEIGHT>
346.294

> <EXACT_MASS>
346.131026274

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5468589277711104

> <JCHEM_AVERAGE_POLARIZABILITY>
34.833863458297465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonododecyl)phosphonic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.0660707920000014

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4540888036744353

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912523191803949

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154428012996781

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
80.59559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07873

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lauryl alcohol diphosphonic acid

$$$$