1230
  Mrv0541 02231215202D          

 13 14  0  0  1  0            999 V2000
    2.3888    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01230

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)

> <INCHI_KEY>
NRNCYVBFPDDJNE-UHFFFAOYSA-N

> <FORMULA>
C9H8N2O2

> <MOLECULAR_WEIGHT>
176.172

> <EXACT_MASS>
176.05857751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5616588083433478e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
17.040561195958638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-phenyl-4,5-dihydro-1,3-oxazol-4-one

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.800027732

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.01805363104564

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.333685829721324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6934448988198831

> <JCHEM_POLAR_SURFACE_AREA>
64.67999999999999

> <JCHEM_REFRACTIVITY>
45.70230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01230

> <SECONDARY_ACCESSION_NUMBERS>
APRD01169

> <DRUG_GROUPS>
approved; illicit; investigational; withdrawn

> <GENERIC_NAME>
Pemoline

> <SYNONYMS>
pemolina; Pemoline

> <PRODUCTS>
Cylert

> <INTERNATIONAL_BRANDS>
Betanamin; Ceractiv; Tradon

$$$$