6179
  -OEChem-10051722063D

 22 22  0     1  0  0  0  0  0999 V2000
    2.3489    0.6219   -0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.5323    0.9799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.5793    0.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0563   -0.2739    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.6469   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.7358   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.9977    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    1.0218   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -0.7119    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    0.2979   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.9924    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -2.5727   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -1.8891   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -1.3087   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.3026   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -1.7884    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.3695   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    1.8040   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -1.2760    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    0.5194   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    1.1658    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    2.4022    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(NN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3

> <INCHI_KEY>
HHRZAEJMHSGZNP-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.198

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.649197349838733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-phenylethyl)hydrazine

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.3309338623333329

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.326105548064039

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
53.92710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebanazine

> <JCHEM_VEBER_RULE>
1

$$$$