1086
  Mrv1909 03092120072D          

 13 13  0  0  0  0            999 V2000
    3.0794    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03292

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CC=C(NO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c1-2-13-9(11)7-3-5-8(10-12)6-4-7/h3-6,10,12H,2H2,1H3

> <INCHI_KEY>
WTIQBXJYUKTCPO-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.191

> <EXACT_MASS>
181.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010524423098860513

> <JCHEM_AVERAGE_POLARIZABILITY>
18.732468191736515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(hydroxyamino)benzoate

> <JCHEM_LOGP>
1.8418006433333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.95511543123648

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.35906897728778

> <JCHEM_PKA_STRONGEST_BASIC>
3.743242387618061

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
49.8191

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03292

> <NAME>
Benzocaine hydroxylamine

$$$$