Mrv1718004271816262D          

 12 12  0  0  0  0            999 V2000
    1.0743    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  5  7  1  0  0  0  0
  3  4  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02071

> <DATABASE_NAME>
drugbank

> <SMILES>
NNCC1=C(O)C(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O3/c8-9-3-4-1-2-5(10)7(12)6(4)11/h1-2,9-12H,3,8H2

> <INCHI_KEY>
BARUGVIPWPSKOJ-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O3

> <MOLECULAR_WEIGHT>
170.168

> <EXACT_MASS>
170.06914219

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4385984376418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(hydrazinylmethyl)benzene-1,2,3-triol

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
0.0036628726666665667

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.775867427425318

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.625724761411542

> <JCHEM_PKA_STRONGEST_BASIC>
4.929079527469115

> <JCHEM_POLAR_SURFACE_AREA>
98.74

> <JCHEM_REFRACTIVITY>
55.451

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydrazinylmethyl)benzene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02071

> <NAME>
Trihydroxybenzylhydrazine

> <UNII>
D387W7W5XW

$$$$