TQ4
  Mrv0541 02231217352D          

 20 22  0  0  0  0            999 V2000
   -1.0647   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.8112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -2.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -2.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    0.4263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04306

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(SC2=CC=CC3=C2C(N)=NC(N)=N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
UOJFGEAPSYQDIP-UHFFFAOYSA-N

> <FORMULA>
C15H14N4S

> <MOLECULAR_WEIGHT>
282.363

> <EXACT_MASS>
282.093917158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.44130619872326526

> <JCHEM_AVERAGE_POLARIZABILITY>
30.171122120137234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.742625035333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.669458599885136

> <JCHEM_PKA_STRONGEST_BASIC>
6.585613245066558

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
86.18610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04306

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine

$$$$