344
  Mrv0541 02241213082D          

 15 17  0  0  0  0            999 V2000
   -1.9773   -0.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07012

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=CC3=C(C=C2C(=O)N1)N=CN3

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)

> <INCHI_KEY>
VQSMWFVKBKMHTO-UHFFFAOYSA-N

> <FORMULA>
C9H7N5O

> <MOLECULAR_WEIGHT>
201.1848

> <EXACT_MASS>
201.065059871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010550453172049995

> <JCHEM_AVERAGE_POLARIZABILITY>
19.363142625924834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.21668018266666653

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26848446501136

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.058573728029971

> <JCHEM_PKA_STRONGEST_BASIC>
5.034416489351834

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
55.099199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07012

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

$$$$