D25
  Mrv0541 02241213322D          

 16 18  0  0  0  0            999 V2000
  -18.9023    6.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2349    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4502    6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1953    7.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5697    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7828    6.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1154    6.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3703    7.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8854    7.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2209    8.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7360    9.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9155    9.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5800    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0649    7.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4898    5.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3148    5.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07613

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C=CC(=N1)C1=CC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)

> <INCHI_KEY>
SRSSTOPJERVMRZ-UHFFFAOYSA-N

> <FORMULA>
C12H9N3O

> <MOLECULAR_WEIGHT>
211.2194

> <EXACT_MASS>
211.074561925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.67003784986687e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.228533397445844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6281277066666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.42073330633953

> <JCHEM_PKA_STRONGEST_BASIC>
1.103532140410131

> <JCHEM_POLAR_SURFACE_AREA>
54.71

> <JCHEM_REFRACTIVITY>
60.593300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-phenyl-5-(1H-pyrazol-3-yl)isoxazole

$$$$