5305969
  -OEChem-10051721093D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.3607    1.9500    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.2814    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -1.4569    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.1574   -0.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    1.0812    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -0.4661   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.8640   -0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.1135    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -1.1991    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    0.9003    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.7509    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -2.3121    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    1.3595   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.1465   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    0.3021    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.7721    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447   -2.3103   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -2.8482   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.9535    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -3.0225    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    1.9342   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    0.5059   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    1.9985   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -0.9227   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WAVWUEFMWJZZFB-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$