11622443
  -OEChem-03092115073D

 24 24  0     0  0  0  0  0  0999 V2000
    2.5150   -0.3452    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    1.9161   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.1279    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571   -0.7867   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    0.3501   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993   -0.4047   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    1.3243   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -1.0016   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.9469   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -1.3789   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    0.7436   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -0.0866    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -1.4052    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    2.3828   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.7943   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    1.7252   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.4353   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    0.4882   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.4896    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483   -1.2445    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962   -1.9986    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -2.0002   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -1.7659    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -0.0585   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03292

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$