ZHZ
  Mrv0541 02241214182D          

 12 12  0  0  0  0            999 V2000
    3.0490    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -1.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08767

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CC(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

> <INCHI_KEY>
OLKQIWCQICCYQS-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.996607760173908e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
17.14424270149042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)acetamide

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.6463802260000002

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.038562093515964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6667824716272475

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
45.65100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-METHOXYPHENYL)ACETAMIDE

$$$$