GVB
  Mrv0541 02241213412D          

 26 28  0  0  0  0            999 V2000
    0.9367    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    2.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -2.5955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6511   -3.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -2.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0801   -2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.8875    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  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 25  1  6  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07851

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CCN(C[C@@]1([H])C1=CC(C)=CC=C1)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1

> <INCHI_KEY>
DQJXBZGPJVSWFI-ROUUACIJSA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.4326

> <EXACT_MASS>
326.199428086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978775201760952

> <JCHEM_AVERAGE_POLARIZABILITY>
37.376575677612074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.1036738606666665

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.641730724173422

> <JCHEM_POLAR_SURFACE_AREA>
47.72

> <JCHEM_REFRACTIVITY>
98.34740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE

$$$$