Mrv1909 04122223562D          

 28 30  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 O   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
    2.0913    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.0685    0.9708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -0.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 19 20  1  6  0  0  0
 18 21  1  1  0  0  0
  1 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 20 23  1  0  0  0  0
  6 28  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03454

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O6/c23-18(4-3-5-19(24)25)21-15(13-22-8-1-2-9-22)20(26)14-6-7-16-17(12-14)28-11-10-27-16/h6-7,12,15,20,26H,1-5,8-11,13H2,(H,21,23)(H,24,25)/t15-,20-/m1/s1

> <INCHI_KEY>
DACTZHSLXUXAEX-FOIQADDNSA-N

> <FORMULA>
C20H28N2O6

> <MOLECULAR_WEIGHT>
392.452

> <EXACT_MASS>
392.19473663

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0283070115867325

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68242400893922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-2.1731658472096873

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.35084335547738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6848905244506516

> <JCHEM_PKA_STRONGEST_BASIC>
8.167390877611828

> <JCHEM_POLAR_SURFACE_AREA>
108.33000000000001

> <JCHEM_REFRACTIVITY>
101.61969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03454

> <NAME>
Genz-682042

$$$$