SB8
  Mrv0541 02241214092D          

 21 22  0  0  0  0            999 V2000
   -1.3912   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -1.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -1.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08524

> <DATABASE_NAME>
drugbank

> <SMILES>
ON(CCOC1=CC=CC(=C1)C(=O)C1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2

> <INCHI_KEY>
ZHFKBNAHHTUQBH-UHFFFAOYSA-N

> <FORMULA>
C16H15NO4

> <MOLECULAR_WEIGHT>
285.2946

> <EXACT_MASS>
285.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05121585613064644

> <JCHEM_AVERAGE_POLARIZABILITY>
29.057764975561327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(3-benzoylphenoxy)ethyl]-N-hydroxyformamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.2449099466666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.2677629812816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.851326629579364

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
77.76440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE

$$$$