742
  Mrv0541 02241213172D          

 25 24  0  0  0  0            999 V2000
   -4.9769   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.2700    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    3.1450    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    0.7772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    1.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    0.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -0.4908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -0.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -0.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -1.3151    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
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
DB07221

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC[P+](C)(C)CC(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1

> <INCHI_KEY>
QCMHKGWUOSRYCF-UHFFFAOYSA-O

> <FORMULA>
C16H38O6P3

> <MOLECULAR_WEIGHT>
419.3906

> <EXACT_MASS>
419.188123484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3376401543411984

> <JCHEM_AVERAGE_POLARIZABILITY>
43.694151939645394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.7676912280000017

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.9086569326660001

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1528981766304467

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.30879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

$$$$