MSQ
  Mrv0541 02231216362D          

 23 25  0  0  0  0            999 V2000
   -1.0567   -0.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -1.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.5055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -1.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -0.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    0.5055    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02984

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=NC=NC(NC3=CC(SC)=CC=C3)=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)

> <INCHI_KEY>
FUSDVOSGGMBSMK-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O2S

> <MOLECULAR_WEIGHT>
327.401

> <EXACT_MASS>
327.104147493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010915787078222609

> <JCHEM_AVERAGE_POLARIZABILITY>
35.1877743228206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.7723204506666663

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.125572196606175

> <JCHEM_PKA_STRONGEST_BASIC>
4.659439586054923

> <JCHEM_POLAR_SURFACE_AREA>
56.27000000000001

> <JCHEM_REFRACTIVITY>
93.28549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02984

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline

$$$$