TQ5
  Mrv0541 02231215512D          

 23 25  0  0  0  0            999 V2000
   -1.6764   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -1.2869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -2.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -2.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.0494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    2.3150    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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01958

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)

> <INCHI_KEY>
MNYDVPDMLAJJPB-UHFFFAOYSA-N

> <FORMULA>
C18H20N4S

> <MOLECULAR_WEIGHT>
324.443

> <EXACT_MASS>
324.14086735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4408689624940245

> <JCHEM_AVERAGE_POLARIZABILITY>
35.955642329314436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.774259916666668

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.66944098478119

> <JCHEM_PKA_STRONGEST_BASIC>
6.584842049511387

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
99.81080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01958

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03101

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine

$$$$