19063
  -OEChem-10051722063D

 31 31  0     0  0  0  0  0  0999 V2000
   -5.9361   -1.3263    0.2362 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    1.1913   -0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.6328    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    0.2872   -0.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.0868   -0.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.9634    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -1.4701    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -0.7504    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    0.8068   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.4579   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    0.6005   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -0.2870   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    0.9025    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.8847   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.3048    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -0.5888    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641   -1.7233   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    0.6208   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -2.3672    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -0.7201    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -1.7451    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -0.4117   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689   -1.6845    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -0.0033    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.5695   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.6249   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.6993   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -0.5213   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.5981    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -1.5744   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    0.5449    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09247

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NNC(=O)COC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)

> <INCHI_KEY>
GGECDTUJZOXAAR-UHFFFAOYSA-N

> <FORMULA>
C11H15ClN2O2

> <MOLECULAR_WEIGHT>
242.7

> <EXACT_MASS>
242.0822054

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.20632792261789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenoxy)-N'-(propan-2-yl)acetohydrazide

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7912432733333334

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.582553708577644

> <JCHEM_PKA_STRONGEST_BASIC>
3.9674399368428115

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
73.21179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iproclozide

> <JCHEM_VEBER_RULE>
0

$$$$