TQ3
  Mrv0541 02231217292D          

 19 21  0  0  0  0            999 V2000
   -0.7758   -1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -0.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    0.6619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    0.6619    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
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04163

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C(N)=N1)C(SC1=CC=CC=C1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)

> <INCHI_KEY>
BUFDQCGCADQQQY-UHFFFAOYSA-N

> <FORMULA>
C14H12N4S

> <MOLECULAR_WEIGHT>
268.337

> <EXACT_MASS>
268.078267094

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.43941813863657725

> <JCHEM_AVERAGE_POLARIZABILITY>
27.92420095525498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(phenylsulfanyl)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.229203646

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.669381601454177

> <JCHEM_PKA_STRONGEST_BASIC>
6.582277511869827

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
81.14490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04163

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phenylsulfanyl-2,4-Quinazolinediamine

$$$$