YML
  Mrv0541 02241214182D          

 22 21  0  0  0  0            999 V2000
    2.4828   -0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3751   -0.1014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0896   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -0.1014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8041   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.5139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1972   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -0.5139    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2330   -0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    0.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    0.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  6  0  0  0
  1 18  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  2 19  1  1  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  6  0  0  0
  5 20  1  6  0  0  0
  6  9  1  0  0  0  0
  7 14  1  1  0  0  0
  7 21  1  1  0  0  0
  8 17  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  2  0  0  0  0
  9 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08759

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CO)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C[P@@]([H])(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1

> <INCHI_KEY>
OMENZZONRIXNPG-HJGDQZAQSA-N

> <FORMULA>
C11H23O5P

> <MOLECULAR_WEIGHT>
266.2711

> <EXACT_MASS>
266.128310358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999987811664166

> <JCHEM_AVERAGE_POLARIZABILITY>
26.854251630049674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.01679999999999998

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.536988922886023

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.086983036633553

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7603637928246616

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
65.3327

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID

$$$$