Mrv1718002201817112D          

 11 11  0  0  0  0            999 V2000
   -1.1830    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -0.2682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01955

> <DATABASE_NAME>
drugbank

> <SMILES>
NNCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O/c9-10-6-5-7-1-3-8(11)4-2-7/h1-4,10-11H,5-6,9H2

> <INCHI_KEY>
KBLDKGLSSFDZES-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O

> <MOLECULAR_WEIGHT>
152.197

> <EXACT_MASS>
152.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.772445619256487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydrazinylethyl)phenol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.8994547209999998

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.245500557088224

> <JCHEM_PKA_STRONGEST_BASIC>
5.549518363203881

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
56.244200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydrazinylethyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01955

> <NAME>
4- hydroxyphenelzine

$$$$