Mrv0541 05041409482D          

 26 26  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -0.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    1.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
 17  1  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
  6 19  1  6  0  0  0
 20  2  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21  2  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
  3 23  1  6  0  0  0
  4 24  1  1  0  0  0
  5 25  1  1  0  0  0
  6 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04294

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04294

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate

$$$$