71566778
  -OEChem-12152013173D

 62 63  0     0  0  0  0  0  0999 V2000
    4.1149    2.8850    0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -2.4077    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    0.0195   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.8050   -1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -2.5261    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.3256    0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.8733   -0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    0.0683   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    1.2012   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.5612    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -1.1722   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    2.5313   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    1.9278    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -0.7967   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -1.3566    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -1.5244    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -1.1167    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -2.0183    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    0.1666   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.5483   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -1.6366    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -0.3533   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    0.6136    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    0.9365    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1118    1.5923    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5202    1.9522    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    2.6639   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -3.3655   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403    1.3853   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    0.9758   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -0.1492    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    0.7178    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -2.0213    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.5170   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728    2.5026   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    3.3260   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    2.2867    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952    1.8811    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -1.7340   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -0.0492   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -1.0103   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -1.0254    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -2.3166    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -1.5960    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -0.2641   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -3.0227    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    0.8551   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.5305    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059   -0.0812    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8180    0.0166   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924    1.5944   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995    2.5015    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1667    0.9144    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0718    1.0606    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4317    3.6159   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4034   -2.7653   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16271

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC1=C(OC)C=C(C=C1OC)C(=O)NCC1(CCOCC1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)

> <INCHI_KEY>
JQUVQWMHZSYCRQ-UHFFFAOYSA-N

> <FORMULA>
C21H34N2O5

> <MOLECULAR_WEIGHT>
394.512

> <EXACT_MASS>
394.246772203

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922671553946308

> <JCHEM_AVERAGE_POLARIZABILITY>
44.818819848878164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butoxy-N-{[4-(dimethylamino)oxan-4-yl]methyl}-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.802046726

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.33706437568741

> <JCHEM_PKA_STRONGEST_BASIC>
9.108291369962792

> <JCHEM_POLAR_SURFACE_AREA>
69.26

> <JCHEM_REFRACTIVITY>
109.68049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$