448176
  -OEChem-10051720323D

 37 37  0     1  0  0  0  0  0999 V2000
    3.2157   -0.1929    0.7104 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.9588    2.4335   -0.6095 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.4616    0.2163 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.6233   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -1.2076   -0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -3.7643   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -3.0843   -1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.5636   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046   -0.7371    2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   -0.0527    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    3.7738    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    2.8789   -1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    1.8023   -1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    1.4198    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.5104   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    2.8341   -0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -2.8020    0.1194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2342   -1.3872   -0.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5220   -2.9151   -0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9586   -1.5354    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4650   -0.7469    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    1.3707    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -2.8976    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -1.3547   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -3.7401    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.5039    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -0.6762    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -1.3355    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -3.5732   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.2394   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.1754    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.9905    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -1.5557    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    4.5067   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    3.4463   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.9572    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    0.8686    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  9 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
JFMKBQDEISBIPL-KVTDHHQDSA-N

> <FORMULA>
C6H15O13P3

> <MOLECULAR_WEIGHT>
388.0968

> <EXACT_MASS>
387.972550102

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.023249627543149

> <JCHEM_AVERAGE_POLARIZABILITY>
28.151026908768035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(phosphonomethyl)phosphoryl]oxy}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-3.8454603093333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3024269721612634

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.737182317958254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6808536019110716

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
64.9333

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$