Mrv1909 12072118242D          

 27 29  0  0  1  0            999 V2000
   -2.1638   -1.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    0.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    2.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    0.7867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6845    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4573    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
 17  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08642

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC)N(C)C[C@H]1CCC2=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>
JJWPLCQODKLEHY-JEOXALJRSA-N

> <FORMULA>
C19H29N5O3

> <MOLECULAR_WEIGHT>
375.4653

> <EXACT_MASS>
375.227039819

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7345994745849626

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24976335145709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.024824861424662

> <JCHEM_PKA_STRONGEST_BASIC>
7.433217518356816

> <JCHEM_POLAR_SURFACE_AREA>
107.36

> <JCHEM_REFRACTIVITY>
106.33319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <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

$$$$