802
  Mrv0541 02271201072D          

 20 21  0  0  0  0            999 V2000
    2.5791    2.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    2.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00346

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O2/c1-3-15(19)18(14-7-5-4-6-8-14)16(13-20-2)9-11-17-12-10-16/h4-8,17H,3,9-13H2,1-2H3

> <INCHI_KEY>
ULOZGJWEIWAWML-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O2

> <MOLECULAR_WEIGHT>
276.374

> <EXACT_MASS>
276.183778022

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989972512692268

> <JCHEM_AVERAGE_POLARIZABILITY>
30.992769372104313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.2961094939999995

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.998371847221238

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
79.75330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00346

> <NAME>
noralfentanil

> <UNII>
IO6G3L550Q

$$$$