11414799
  -OEChem-01051815543D

 38 40  0     0  0  0  0  0  0999 V2000
    5.2134   -0.3676   -0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.2417    1.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    1.8243    0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    1.1175   -0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.5250    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.5272    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0862    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.1700   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.3626    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.8768    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    0.7781   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -0.7566    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.0446   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -1.1960   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -2.8815   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -2.5404   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    0.6251   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.9093    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.2185   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    3.4702   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    0.3684   -2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    0.7843    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    1.0271    3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.6194    3.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -2.1740    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.4465   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -1.3231    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.9557   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -3.9251   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -3.3187   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    1.1921   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -1.5710    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    3.9219   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    3.5559   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    4.0319    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.0582   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.1304   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    1.4487   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SNHCRNMVYDHVDT-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C(C=C1)N(C)C1=NC(C)=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3

> <INCHI_KEY>
SNHCRNMVYDHVDT-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O

> <MOLECULAR_WEIGHT>
279.343

> <EXACT_MASS>
279.137162179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.041873128714446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9080082440000004

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.937524576702279

> <JCHEM_POLAR_SURFACE_AREA>
38.25000000000001

> <JCHEM_REFRACTIVITY>
83.58449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

> <JCHEM_VEBER_RULE>
1

$$$$