APQ
  Mrv0541 02231216192D          

 18 19  0  0  0  0            999 V2000
   -1.8569    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -0.2896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -0.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    2.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02599

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCSCC1=CC(N)=CC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)

> <INCHI_KEY>
RSKNEWMEOVQZII-UHFFFAOYSA-N

> <FORMULA>
C12H16N4OS

> <MOLECULAR_WEIGHT>
264.347

> <EXACT_MASS>
264.104481844

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05952172326007559

> <JCHEM_AVERAGE_POLARIZABILITY>
28.691486024290192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-[(propylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.314716904333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.396328508974447

> <JCHEM_PKA_STRONGEST_BASIC>
5.801050898373763

> <JCHEM_POLAR_SURFACE_AREA>
93.5

> <JCHEM_REFRACTIVITY>
77.7064

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02599

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One

$$$$