Mrv1909 09252021432D          

 12 12  0  0  0  0            999 V2000
   -1.6672    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -0.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    0.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  0  0  0  0
  7  8  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  2  0  0  0  0
 12  1  1  0  0  0  0
M  ISO  1  10  13
M  END
> <DATABASE_ID>
DB15885

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=C(O[13CH3])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)/i2+1

> <INCHI_KEY>
XVAIDCNLVLTVFM-VQEHIDDOSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
166.184

> <EXACT_MASS>
166.082333433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0269290157997273e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
17.59959754702257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(13C)methoxyphenyl]acetamide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.0532849176666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.9881688951826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2333054111646975

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
47.3842

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylisothiazolinone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methacetin methoxy-C-13

> <SYNONYMS>
Methacetin C-13; Methacetin methoxy-C-13; Methacetin, C-13; p-Acetanisidine C-13

$$$$