Mrv1909 12161923372D          

 26 26  0  0  0  0            999 V2000
   -1.7862   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2152   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
 15  9  1  1  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02474

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCCCCC(=O)N([H])[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1

> <INCHI_KEY>
YTYAKGJMNHDUDF-UUWLPUTASA-N

> <FORMULA>
C14H26N2O8

> <MOLECULAR_WEIGHT>
350.3648

> <EXACT_MASS>
350.168915818

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.75698693301518e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84777739459706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-(5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}pentyl)carbamate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.291755244000001

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495599280265164

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.479598268472095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4069912583907653

> <JCHEM_POLAR_SURFACE_AREA>
157.58

> <JCHEM_REFRACTIVITY>
80.10820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02474

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BMSC-0013

> <SYNONYMS>
N-{6-[(Methoxycarbonyl)amino]hexanoyl}-β-D-galactopyranosylamine

$$$$