582
  Mrv0541 02241213142D          

 17 19  0  0  0  0            999 V2000
    1.8795   -0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    1.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -1.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07158

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=O)C2=C(NN=C2C)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)

> <INCHI_KEY>
ASEHARDUZDZEKS-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O

> <MOLECULAR_WEIGHT>
227.2618

> <EXACT_MASS>
227.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03151617394495692

> <JCHEM_AVERAGE_POLARIZABILITY>
24.350024715044203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-methyl-1H,4H,5H-pyrazolo[4,3-c]quinolin-4-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.3155394756666672

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.487556863517245

> <JCHEM_PKA_STRONGEST_BASIC>
0.15228342440239961

> <JCHEM_POLAR_SURFACE_AREA>
48.99

> <JCHEM_REFRACTIVITY>
66.69059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE

$$$$