GF4
  Mrv0541 02241213402D          

 14 15  0  0  0  0            999 V2000
    2.0660    0.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -0.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -0.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -2.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  3  2  0  0  0  0
  6  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 10  1  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
M  END
> <DATABASE_ID>
DB07824

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C)NN(C1=O)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)

> <INCHI_KEY>
WAVWUEFMWJZZFB-UHFFFAOYSA-N

> <FORMULA>
C7H10N6O

> <MOLECULAR_WEIGHT>
194.1939

> <EXACT_MASS>
194.091608972

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.562556093065621

> <JCHEM_AVERAGE_POLARIZABILITY>
18.804834696299135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.03816255715017595

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.890753650367391

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6471070359817594

> <JCHEM_PKA_STRONGEST_BASIC>
0.3623183543530466

> <JCHEM_POLAR_SURFACE_AREA>
86.8

> <JCHEM_REFRACTIVITY>
62.827000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07824

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one

$$$$