Mrv0541 05041408192D          

 26 27  0  0  1  0            999 V2000
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0032   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    3.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    2.1544    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3093    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.9390    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    3.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    4.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    3.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 10 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  6  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
  7 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  1  0  0  0
 10 26  1  6  0  0  0
M  CHG  2  12   1  18  -1
M  END
> <DATABASE_ID>
DB02382

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)([O-])=O)O[C@@]([H])([N+]2=CC=CC(=C2)C(O)=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
JOUIQRNQJGXQDC-ZYUZMQFOSA-N

> <FORMULA>
C11H14NO9P

> <MOLECULAR_WEIGHT>
335.2039

> <EXACT_MASS>
335.040617563

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.920206679371168

> <JCHEM_AVERAGE_POLARIZABILITY>
28.485556161142966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-5.437405301471745

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7699728651127695

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2008409413517294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731966103090023

> <JCHEM_POLAR_SURFACE_AREA>
160.45999999999998

> <JCHEM_REFRACTIVITY>
68.76350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02382

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Namn

$$$$