Mrv1909 01172022242D          

 15 16  0  0  0  0            999 V2000
    0.7189   -0.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    0.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  2  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13341

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC1=NC(=O)C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)

> <INCHI_KEY>
RXOIEVSUURELPG-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.229

> <EXACT_MASS>
204.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1430020735275894e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
21.450181153214544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-5-phenyl-4,5-dihydro-1,3-oxazol-4-one

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.4344450856666668

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.354269347887715

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.325907382468547

> <JCHEM_PKA_STRONGEST_BASIC>
-0.791752594592243

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
55.225500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefodizime sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fenozolone

> <SYNONYMS>
Fenozolona; Fenozolone; Fenozolonum

> <INTERNATIONAL_BRANDS>
Ordinator

$$$$