NPF
  Mrv0541 02241214002D          

 25 26  0  0  0  0            999 V2000
   -1.1502   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.6335    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.0460    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4357    1.4290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1502    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2788    2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    1.4290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7077    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7077    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    0.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    2.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    0.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  6  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 22  1  1  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 23  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 24  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 25  1  6  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
DB08297

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)O[C@@]([H])(OC2=CC=CC=C2[N+]([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1

> <INCHI_KEY>
SWRPIVXPHLYETN-BVWHHUJWSA-N

> <FORMULA>
C12H15NO7

> <MOLECULAR_WEIGHT>
285.25

> <EXACT_MASS>
285.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.864254272238688e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.148759428514442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.38850655700000036

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268584841007511

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.213371586481829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003984717463

> <JCHEM_POLAR_SURFACE_AREA>
122.29000000000002

> <JCHEM_REFRACTIVITY>
64.9601

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE

$$$$