TQD
  Mrv0541 02241214132D          

 29 31  0  0  0  0            999 V2000
   -3.7870   -1.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0725    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -0.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9291   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.5481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -1.5481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -0.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    0.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -0.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  1  0  0  0
  1 21  1  0  0  0  0
  1 28  1  6  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 29  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08642

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN(C)C2=CC(OC)=C(OC)C(OC)=C2)CCC2=C(C1)C(N)=N[C@]([H])(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1

> <INCHI_KEY>
InChIKey=JJWPLCQODKLEHY-JEOXALJRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6538969881556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
375.227039819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9952325279999984

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
375.4653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.433220269993484

> <JCHEM_POLAR_SURFACE_AREA>
107.36

> <JCHEM_REFRACTIVITY>
106.3332

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

$$$$