8BD
  Mrv0541 02241213192D          

 16 16  0  0  0  0            999 V2000
    0.9449    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07282

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1\C=N/OCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-

> <INCHI_KEY>
HNYXMVDBRIIJGT-WQLSENKSSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.2252

> <EXACT_MASS>
223.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994668656928595

> <JCHEM_AVERAGE_POLARIZABILITY>
22.812919396661762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(Z)-[(2-methoxyphenyl)methylidene]amino]oxy}propanoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.3135135713218569

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7293502124205706

> <JCHEM_PKA_STRONGEST_BASIC>
2.801692578752658

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
58.193200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07282

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid

$$$$