86155091
  -OEChem-02071917433D

 39 40  0     0  0  0  0  0  0999 V2000
    0.3168   -1.0937    0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915   -0.3458    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -1.8112   -0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.1429    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    1.2161    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.6383    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -0.9983    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.0142    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -0.2695    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    2.3494    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -1.4604   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    1.3536   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    3.6204    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -0.7227    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    2.6244   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.9137   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -1.5448   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.7579   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.9900   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -0.9765   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.1062    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.0084    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.2129    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -1.9601    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -3.0263    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    0.3668    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    2.2598    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.4883   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -1.7531   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    4.5029    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059   -0.4362    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    2.7316   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.5519   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -2.2935   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    4.7473   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -1.8974   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.7847   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.1867   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -1.9420   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
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 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 36  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NCCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO2/c1-14(19)18-12-13-20-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,18,19)

> <INCHI_KEY>
AWIPIKYVEVPPRS-UHFFFAOYSA-N

> <FORMULA>
C17H19NO2

> <MOLECULAR_WEIGHT>
269.344

> <EXACT_MASS>
269.141578856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.18447450610973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(diphenylmethoxy)ethyl]acetamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.6551255340000006

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.860157838771606

> <JCHEM_PKA_STRONGEST_BASIC>
-1.630458631748032

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
79.30150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 3-hydroxybutanoate

> <JCHEM_VEBER_RULE>
1

$$$$