Mrv1909 03072017152D          

 21 22  0  0  0  0            999 V2000
   -0.7496    0.8283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7496    0.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4746   -0.4091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8246   -0.4023    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    0.0032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1913    0.8283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0371    1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    0.0101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8276   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  1  8  1  1  0  0  0
  9 14  2  0  0  0  0
 10  4  1  0  0  0  0
 11  4  2  0  0  0  0
  2 12  1  6  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
  3 15  1  1  0  0  0
 16  8  1  0  0  0  0
  6 17  1  1  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
  7 20  1  1  0  0  0
 21 20  1  0  0  0  0
  6  3  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  2   4   1  10  -1
M  END
> <DATABASE_ID>
DB02632

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
IFBHRQDFSNCLOZ-YBXAARCKSA-N

> <FORMULA>
C12H15NO8

> <MOLECULAR_WEIGHT>
301.2494

> <EXACT_MASS>
301.079766461

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.232811437166567e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.596309780918617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.6584034096666662

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091436992164

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014173032358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686681

> <JCHEM_POLAR_SURFACE_AREA>
142.52

> <JCHEM_REFRACTIVITY>
66.50380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02632

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-nitrophenyl-beta-D-galactoside

> <SYNONYMS>
1-O-(4-nitrophenyl)-β-D-galactopyranose; 1-O-(4-nitrophenyl)-β-D-galactose; 1-O-(p-nitrophenyl)-β-D-galactopyranose; 1-O-(p-nitrophenyl)-β-D-galactose; 1-O-[p-nitrophenyl]-beta-D-galactopyranose; 4-Nitrophenyl-beta-D-galactopyranoside; 4-nitrophenyl-β-D-galactopyranoside; 4-nitrophenyl-β-D-galactoside; 4-Nitrophenylgalactoside; p-Nitrophenyl beta-D-galactopyranoside; p-Nitrophenyl-beta-D-galactoside

$$$$