Mrv0541 07221312522D          

 16 17  0  0  0  0            999 V2000
   -4.3018    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -1.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00979

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=O)NC(C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O3/c1-2-13-10(15)9(12-11(13)16)7-3-5-8(14)6-4-7/h3-6,9,14H,2H2,1H3,(H,12,16)

> <INCHI_KEY>
UUBDNHDPPHJUHB-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O3

> <MOLECULAR_WEIGHT>
220.2246

> <EXACT_MASS>
220.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0035194711128935146

> <JCHEM_AVERAGE_POLARIZABILITY>
21.808917485771147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.7631276360000001

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.295471464454637

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.45858385271314

> <JCHEM_PKA_STRONGEST_BASIC>
-5.959217742490241

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
57.0302

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00979

> <NAME>
p-Hydroxyl-ethotoin

$$$$