Mrv1909 11242016322D          

 15 16  0  0  0  0            999 V2000
   -0.7224   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -1.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15930

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbaryl

> <SYNONYMS>
Carbaril; Carbarilo; Carbarilum; Karbaryl

$$$$