Mrv1909 04122222172D          

 30 32  0  0  0  0            999 V2000
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   -0.7527   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8440   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.6528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6692   -0.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6692    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0197    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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  1 24  2  0  0  0  0
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 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 22 25  1  0  0  0  0
  8 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03448

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O5/c1-17(26)7-3-2-4-8-22(27)24-19(16-25-11-5-6-12-25)23(28)18-9-10-20-21(15-18)30-14-13-29-20/h9-10,15,17,19,23,26,28H,2-8,11-14,16H2,1H3,(H,24,27)/t17?,19-,23-/m1/s1

> <INCHI_KEY>
UAKLMRPIVYYPGY-PGGHUXMYSA-N

> <FORMULA>
C23H36N2O5

> <MOLECULAR_WEIGHT>
420.55

> <EXACT_MASS>
420.262422267

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0825349561204713

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5885629854785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-7-hydroxyoctanamide

> <JCHEM_LOGP>
1.743574412333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.062894584277347

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.472357963253584

> <JCHEM_PKA_STRONGEST_BASIC>
8.167392857558205

> <JCHEM_POLAR_SURFACE_AREA>
91.25999999999999

> <JCHEM_REFRACTIVITY>
115.50379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-7-hydroxyoctanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03448

> <NAME>
Genz-256416

$$$$