Mrv1909 04122223032D          

 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 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
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    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
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  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
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 22 25  1  0  0  0  0
  8 30  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03450

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O6/c25-20(6-2-1-3-7-21(26)27)23-17(15-24-10-4-5-11-24)22(28)16-8-9-18-19(14-16)30-13-12-29-18/h8-9,14,17,22,28H,1-7,10-13,15H2,(H,23,25)(H,26,27)/t17-,22-/m1/s1

> <INCHI_KEY>
FYFNLJZHBAYLHM-VGOFRKELSA-N

> <FORMULA>
C22H32N2O6

> <MOLECULAR_WEIGHT>
420.506

> <EXACT_MASS>
420.226036758

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.045788095480179

> <JCHEM_AVERAGE_POLARIZABILITY>
45.673053604538424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.277951806345339

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40518803751326

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.998714443362734

> <JCHEM_PKA_STRONGEST_BASIC>
8.167414491783964

> <JCHEM_POLAR_SURFACE_AREA>
108.33000000000001

> <JCHEM_REFRACTIVITY>
110.82169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03450

> <NAME>
Genz-399207

> <UNII>
F87D8YTL4V

$$$$