9793926
  -OEChem-09252017433D

 23 23  0     0  0  0  0  0  0999 V2000
    3.4324    0.6415    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    1.3392   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -0.7394    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.3916    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.9519    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.3880   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.3028   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.2991    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -1.0409   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    0.1124    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.6599   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -0.4272   -0.0007 C   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    1.7782    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -2.4389   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.3472    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.8647   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -1.7392    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2669   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    0.0335    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -1.3092    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -1.0317   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -1.0336    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.0237   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  ISO  1  12  13
M  END
> <DATABASE_ID>
DB15885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$