Mrv0541 02231218562D          

 27 28  0  0  1  0            999 V2000
    0.3425    0.4743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6926    1.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    0.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.3538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7992    0.4743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7691    0.4743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0577   -0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3688   -0.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -0.3538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7691   -0.3538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4767    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    0.4743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5181   -0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1856   -1.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -0.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257   -0.3538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9333    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.4743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -0.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  6  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
  7 11  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02430

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
LABSPYBHMPDTEL-LIZSDCNHSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9185850531817197

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55248902220106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895000001

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248730303005783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648379743306394

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02430

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trehalose-6-Phosphate

$$$$