129667
  -OEChem-02201817113D

 23 23  0     0  0  0  0  0  0999 V2000
    3.9986   -0.0020    0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -0.0187   -0.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    0.0103    0.9904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.0032   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.0017   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    0.0062    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    1.2089   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -1.2071   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    1.2075    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.2086    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.0012    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.8759   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -0.8722   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.8974    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.8699    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    2.1573   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -2.1544   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.1548    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -2.1534    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    0.7984   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    0.9224    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625   -0.0773    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    0.9180    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01955

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$