PSG
  Mrv0541 02241214052D          

 26 27  0  0  0  0            999 V2000
    1.0447   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -3.2858    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4736   -4.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -2.8733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3842   -1.6358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -0.8108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0987   -0.3983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0987    0.4267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3842    0.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3302    0.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0447    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -1.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.0106    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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 22  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 14 19  1  6  0  0  0
 14 25  1  1  0  0  0
 15 16  1  1  0  0  0
 15 20  1  0  0  0  0
 15 26  1  6  0  0  0
 16 21  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
DB08430

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(SC2=CC=C(C=C2)[N+]([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
IXFOBQXJWRLXMD-ZIQFBCGOSA-N

> <FORMULA>
C12H15NO7S

> <MOLECULAR_WEIGHT>
317.315

> <EXACT_MASS>
317.056922529

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.333319813493905e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.34807695651299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.2605538616666665

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.346574733053531

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.463809279337223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797624134404046

> <JCHEM_POLAR_SURFACE_AREA>
133.29000000000002

> <JCHEM_REFRACTIVITY>
73.04050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08430

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE

$$$$