64377
  -OEChem-01012018443D

 48 50  0     0  0  0  0  0  0999 V2000
    0.3613    1.1962   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.1987    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -0.8441    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -0.0272    0.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.4269    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.5248   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -1.1715    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    1.1633    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.0777   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.6141    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    0.7148    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580   -0.6662   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    1.6559   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.0315    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    0.0111    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.6930    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.4382    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    0.5763    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750    0.9603    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -1.1664   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    0.8807   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845   -2.0182    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.9720    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -0.7163   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    0.9216   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.9999    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -2.4449   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.5865    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.3798    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -1.4749   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058   -0.3658   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    2.5183   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579    1.9973   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -0.3834    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    0.2799    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.8098    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -1.0862    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -1.5241   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -0.8248    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.2763   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    0.9944   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    1.4181    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    1.3526   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553    0.5203    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524    1.8018    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -2.0296   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -1.5188   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -0.9157   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  9  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
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  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
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 11 29  1  0  0  0  0
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 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13288

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)

> <INCHI_KEY>
UXQDWARBDDDTKG-UHFFFAOYSA-N

> <FORMULA>
C16H28N2O2

> <MOLECULAR_WEIGHT>
280.412

> <EXACT_MASS>
280.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9736872973573865

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09888731558556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]acetamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.1293171313333334

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413448514807158

> <JCHEM_PKA_STRONGEST_BASIC>
8.568253988381217

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
79.4519

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

$$$$