MQ1
  Mrv0541 02231216112D          

 21 23  0  0  0  0            999 V2000
   -0.9766   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -0.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
M  END
> <DATABASE_ID>
DB02402

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(OC2=CC=CC3=NC(N)=NC(N)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
CPZJZAIZIMCJRC-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.803135409525421

> <JCHEM_AVERAGE_POLARIZABILITY>
28.889957291061922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.383070099666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.481448812347537

> <JCHEM_PKA_STRONGEST_BASIC>
7.282947748677278

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
81.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02402

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine

$$$$