OA1
  Mrv0541 02241214002D          

 15 16  0  0  0  0            999 V2000
   -0.0345    2.6028    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -1.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -2.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08314

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)

> <INCHI_KEY>
YDCMMVTWXORJGO-UHFFFAOYSA-N

> <FORMULA>
C10H7BrN2O2

> <MOLECULAR_WEIGHT>
267.079

> <EXACT_MASS>
265.969090125

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8145129579640646e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.099552478841012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-bromobenzoyl)-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.9185680379999996

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.582294688991317

> <JCHEM_PKA_STRONGEST_BASIC>
1.3172680542379798

> <JCHEM_POLAR_SURFACE_AREA>
69.12

> <JCHEM_REFRACTIVITY>
59.0169

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08314

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE

$$$$