24798721
  -OEChem-10051721103D

 50 52  0     1  0  0  0  0  0999 V2000
   -5.1266    0.9287    0.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.7107    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    0.7987   -0.3059 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5620    1.7512   -1.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    0.8848    0.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0978    2.1157   -0.6547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7377   -0.0047   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    2.8814   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    2.0012   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.1379    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    0.1685   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -0.9665   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    0.5587    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    0.8655    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -1.1562   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -1.6499   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -0.1247    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -1.2290    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    0.2377    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -1.7839   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162   -1.0870    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.8303   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    2.2781    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -3.0652   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    1.2737    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.7855   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.4729   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.8044    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    3.3046    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    3.7331   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    2.6068   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.6998   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    1.3531   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.5903   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.3077   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    1.4190    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    1.8860    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -1.7236   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    0.2032    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533   -1.7533    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -2.8124   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   -3.0202   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -2.6660   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -3.7232   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    2.3363    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    2.9041    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402    2.6751    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822   -3.1510   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -3.7186    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -3.4024   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
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 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07851

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$