5577
  -OEChem-10051719203D

 56 57  0     0  0  0  0  0  0999 V2000
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    6.9755   -2.3911   -0.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    2.0918   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -1.5025    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.3403    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    3.0242   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -0.3940   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.0609    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    0.6057    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    1.9875    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0534   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.3477    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    1.4138   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    1.5762    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    0.6656   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -0.3640    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.2735    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -0.2441   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -1.2135   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198   -1.7901   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -3.6927   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -2.2081    3.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.8459   -3.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0028   -1.7302   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2981   -1.0881    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    3.6796   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    3.6664    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    0.2312   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.8620   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    2.2076    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    2.3271   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.7557   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    1.0757    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    1.2338   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    1.4563   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.3718    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -0.8571   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   -2.4597   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -1.5858   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690   -4.1745    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.6116    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   -4.3676   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)

> <INCHI_KEY>
FEZBIKUBAYAZIU-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O5

> <MOLECULAR_WEIGHT>
388.4574

> <EXACT_MASS>
388.199822016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9833591440753873

> <JCHEM_AVERAGE_POLARIZABILITY>
43.193858496565646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.159994753

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680575386598957

> <JCHEM_PKA_STRONGEST_BASIC>
8.771536009796227

> <JCHEM_POLAR_SURFACE_AREA>
69.26

> <JCHEM_REFRACTIVITY>
108.51759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$