188973
  -OEChem-04271816263D

 22 22  0     0  0  0  0  0  0999 V2000
    0.4504    2.0575   -0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.8001    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -0.7185    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.1874    0.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -0.0488    0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -0.3211   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -0.2034   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    0.8171   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -1.5881   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.6882    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.5787    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -1.7169   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -1.0481   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.6949   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -2.4838   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.7099    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    0.6109    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.7204   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    1.5163    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.8828   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -0.1042    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -1.6655    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$