9375
  -OEChem-10051722063D

 33 33  0     0  0  0  0  0  0999 V2000
    2.1212   -1.5340   -0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.5826   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.2710   -0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    0.0862    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    0.5264    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    1.2835   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -1.0618   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.3899   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.4678    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.2038    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    1.2443   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.0764    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    0.9999   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -1.3207    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -0.2825   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    1.4001    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    0.7894    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.2772    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    2.1595   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.5848   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    1.0320   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -1.9237    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -1.4045   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.7498    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.5270    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.4913    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -0.1950    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.9117   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    2.2464   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -1.8924    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272    1.8080   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -2.3194    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -0.4729   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09252

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(CC1=CC=CC=C1)N([H])C(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O/c1-12(2,3)11(15)14-13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)

> <INCHI_KEY>
FWWDFDMCZLOXQI-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O

> <MOLECULAR_WEIGHT>
206.289

> <EXACT_MASS>
206.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.28001508918415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-benzyl-2,2-dimethylpropanehydrazide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.420921589333334

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.913330794794167

> <JCHEM_PKA_STRONGEST_BASIC>
3.405278352309588

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
71.59250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pivalylbenzhydrazine

> <JCHEM_VEBER_RULE>
0

$$$$