Mrv1718010261720032D          

 63 64  0  0  1  0            999 V2000
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -5.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -5.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -3.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -3.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -6.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -7.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -5.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -5.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -3.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -5.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -5.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -5.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -2.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -1.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -2.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -2.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -4.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 34  1  1  0  0  0
 37 38  1  6  0  0  0
 38 39  3  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 46 52  2  0  0  0  0
 40 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 54 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01615

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C([H])([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[C@](C#N)(C1=C([H])C([H])=CC(OC([H])([H])[H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O3/c1-19(2)25(18-26,21-8-6-9-22(17-21)28-3)13-7-14-27-15-12-20-10-11-23(29-4)24(16-20)30-5/h6,8-11,16-17,19,27H,7,12-15H2,1-5H3/t25-/m1/s1

> <INCHI_KEY>
IQVLXQZAOGCLEE-RUZDIDTESA-N

> <FORMULA>
C25H34N2O3

> <MOLECULAR_WEIGHT>
410.558

> <EXACT_MASS>
410.256942963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.877752262390175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.817809149333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.291138570482918

> <JCHEM_POLAR_SURFACE_AREA>
63.510000000000005

> <JCHEM_REFRACTIVITY>
120.88999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-isopropyl-2-(3-methoxyphenyl)pentanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01615

> <NAME>
(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile

$$$$