71467
  -OEChem-10051722063D

 26 26  0     1  0  0  0  0  0999 V2000
   -0.1598   -0.6426   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    0.9292    0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    0.3955    0.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -0.1595    0.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1231    0.4016   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -1.2428   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -0.2968   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.9827   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.2290    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.3344   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -0.8772    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    0.4046    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.6218    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.8448   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    1.1848    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -1.7272   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -2.0379   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -0.8347   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599    1.6517    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    1.7257   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.2281    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    0.1345    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    1.1294    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    2.3299   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -1.6013    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    0.6779    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09251

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])N([H])C(C)COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3

> <INCHI_KEY>
QNEXFJFTGQBXBJ-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O

> <MOLECULAR_WEIGHT>
166.224

> <EXACT_MASS>
166.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.67406761949035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-phenoxypropan-2-yl)hydrazine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.250510352

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.45411973933432

> <JCHEM_POLAR_SURFACE_AREA>
47.28

> <JCHEM_REFRACTIVITY>
59.86670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoxypropazine

> <JCHEM_VEBER_RULE>
0

$$$$