AIQ
  Mrv0541 02231217452D          

 20 22  0  0  0  0            999 V2000
   -1.0547   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.9076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    2.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    2.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04543

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C=C(N)C=C2CSC2=NC=CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)

> <INCHI_KEY>
CEWKWXPCQGWWBM-UHFFFAOYSA-N

> <FORMULA>
C12H12N6OS

> <MOLECULAR_WEIGHT>
288.328

> <EXACT_MASS>
288.079329726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08107436521139898

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13849114739753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.48282795366666653

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.799948637344368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.1779677801908

> <JCHEM_PKA_STRONGEST_BASIC>
5.864795151753963

> <JCHEM_POLAR_SURFACE_AREA>
122.17999999999998

> <JCHEM_REFRACTIVITY>
80.7379

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04543

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00476

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One

$$$$