6129
  -OEChem-11242011323D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.4845   -0.2708   -0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -0.0871    1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    0.4872   -0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.1554   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.3649    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -0.7265   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -1.7516    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    1.5421   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    0.5168    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -2.1016   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -2.6131    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    2.4034   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.8917    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    0.0370    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    0.8820    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -2.1735    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.9773   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    0.1390    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -2.7801   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -3.6836    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    3.4738   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    2.5628    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    0.5459   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    0.2588    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    1.9273    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    0.7660    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)OC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

> <INCHI_KEY>
CVXBEEMKQHEXEN-UHFFFAOYSA-N

> <FORMULA>
C12H11NO2

> <MOLECULAR_WEIGHT>
201.225

> <EXACT_MASS>
201.078978598

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6981776657343635e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
21.121575541568422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalen-1-yl N-methylcarbamate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.4601140790000002

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770016867840848

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
57.214

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbaryl

> <JCHEM_VEBER_RULE>
1

$$$$