Mrv1909 02022000282D          

 29 31  0  0  0  0            999 V2000
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   -0.7528   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    1.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6693   -0.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6693    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -1.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -1.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  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
  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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 29 28  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09039

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1

> <INCHI_KEY>
FJZZPCZKBUKGGU-AUSIDOKSSA-N

> <FORMULA>
C23H36N2O4

> <MOLECULAR_WEIGHT>
404.551

> <EXACT_MASS>
404.267507647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9363163041318349

> <JCHEM_AVERAGE_POLARIZABILITY>
46.8219145621718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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]octanamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.2082466693333327

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.942753713504525

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.511542463192015

> <JCHEM_PKA_STRONGEST_BASIC>
8.167396542633155

> <JCHEM_POLAR_SURFACE_AREA>
71.02999999999999

> <JCHEM_REFRACTIVITY>
113.75729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gold sodium thiomalate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09039

> <SECONDARY_ACCESSION_NUMBERS>
DB05715

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Eliglustat

> <SYNONYMS>
Eliglustat; éliglustat; Eliglustatum; N-[(1R,2R)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(1-pyrrolidinyl)-2-propanyl]octanamide

> <PRODUCTS>
Cerdelga

> <INTERNATIONAL_BRANDS>
Cerdelga

> <SALTS>
Eliglustat tartrate

$$$$