DTQ
  Mrv0541 02231216532D          

 22 24  0  0  0  0            999 V2000
   -1.3650   -0.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    0.6190    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 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  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
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03365

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)

> <INCHI_KEY>
BNDYIYYKEIXHNK-UHFFFAOYSA-N

> <FORMULA>
C16H15N3O3

> <MOLECULAR_WEIGHT>
297.3086

> <EXACT_MASS>
297.111341361

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008064090410333721

> <JCHEM_AVERAGE_POLARIZABILITY>
31.05319761201567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.840537990666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.869953194212805

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.666011099265306

> <JCHEM_PKA_STRONGEST_BASIC>
4.649274697279974

> <JCHEM_POLAR_SURFACE_AREA>
76.50000000000001

> <JCHEM_REFRACTIVITY>
82.5075

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03365

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01289

> <DRUG_GROUPS>
experimental

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

$$$$