TQ6
  Mrv0541 02231215532D          

 25 28  0  0  0  0            999 V2000
   -2.5498    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    2.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    0.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.1731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -2.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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 22  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02001

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C(N)=N1)C(SC1=CC=C(C=C1)N1CCOCC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)

> <INCHI_KEY>
CZLWCJRHDBTCGQ-UHFFFAOYSA-N

> <FORMULA>
C18H19N5OS

> <MOLECULAR_WEIGHT>
353.441

> <EXACT_MASS>
353.131030945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4456999464495943

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64224172149771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.118747053

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.66964148200225

> <JCHEM_PKA_STRONGEST_BASIC>
6.593304755079089

> <JCHEM_POLAR_SURFACE_AREA>
90.28999999999999

> <JCHEM_REFRACTIVITY>
104.64800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02001

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine

$$$$