445131
  -OEChem-10051719583D

 32 32  0     1  0  0  0  0  0999 V2000
   -3.0662    0.6704    0.0440 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -3.1141   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.7324   -1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -2.9803    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    1.9073    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    0.3504    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.3422   -1.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    2.7536   -0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    2.0090    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -0.6957   -0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0752    0.5991    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -1.9360    0.3373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4857    0.6499   -0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5791   -1.8823   -0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2969   -0.5815    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.7094    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.8847    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -0.7117   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.4634   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.7142    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -2.0437    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -2.0092   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -0.5879    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.5766   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -0.6709    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -1.6302    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -3.2991    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.6635   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -3.7945    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    2.7071    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358    0.9817    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    0.9723   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02592

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C[C@]([H])(CP(O)(O)=O)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1

> <INCHI_KEY>
BKLICLLAHMTUPK-UNGCPHIMSA-N

> <FORMULA>
C8H15O8P

> <MOLECULAR_WEIGHT>
270.1737

> <EXACT_MASS>
270.050453968

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0930527165792743

> <JCHEM_AVERAGE_POLARIZABILITY>
23.010002925600446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.3548494496666663

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.69111767123116

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7972234777190117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1992353015290758

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
53.729299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$