FII
  Mrv0541 02241213382D          

 24 23  0  0  0  0            999 V2000
   -3.4211    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -1.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -2.3164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -1.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -3.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -1.6019    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
  2  4  2  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
  7  9  2  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 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07771

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CONC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+

> <INCHI_KEY>
JAOBYUCYSAOLHS-XGGJEREUSA-N

> <FORMULA>
C17H30NO5P

> <MOLECULAR_WEIGHT>
359.3976

> <EXACT_MASS>
359.186159587

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.008896133963143

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38611629585525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.605914214666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.012034144016355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6571814970816126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.640216078863027

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
98.42649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID

$$$$