5288991
  -OEChem-10051719543D

 36 37  0     1  0  0  0  0  0999 V2000
    3.5319    1.6460    0.0472 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4880   -1.2498    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -4.1029    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -3.4141   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.3055    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    0.9602   -0.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    2.4853    1.2470 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7611    2.2586   -1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    3.0247   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.7921   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.7788    0.3908 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.8704   -0.5297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3330   -2.3813   -0.8016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6233   -1.7869    0.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7172   -1.8010    0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2977   -0.6495   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    0.4979    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -1.1512    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.4737   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -0.2181    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    1.1074    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.8525   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -3.0381   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.6098   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -2.1901    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -2.5590    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.1541   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -1.0287   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -4.3636    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -4.1163   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    0.7036    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -2.1976    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272   -0.5169    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    1.8407   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    0.5432   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    3.9588   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  6 35  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 22  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DB02382

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$