Mrv0541 06151315312D          

 15 16  0  0  1  0            999 V2000
    7.2655   -3.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -3.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850   -3.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -4.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501   -3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051   -2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695   -3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -4.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -4.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -6.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926   -1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00004

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N(C(=O)C(O)=C1C)C1=CC=CC=C1

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

> <INCHI_KEY>
SKVPTPMWXJSBTF-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6925543208201306

> <JCHEM_AVERAGE_POLARIZABILITY>
21.388253544121756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.9721474956666667

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3538985859343455

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9351589010480335

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
58.38420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00004

> <NAME>
4-Hydroxyantipyrine

> <UNII>
DPZ41NV570

$$$$