Mrv0541 02231216142D          

 24 24  0  0  1  0            999 V2000
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02474

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)NCCCCCC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <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-/m0/s1

> <INCHI_KEY>
InChIKey=YTYAKGJMNHDUDF-UPXOXWNWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04730847676058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
350.168915818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26N2O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.291755244000001

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
350.3648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495599280265253

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47959826847274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8524508456308578

> <JCHEM_POLAR_SURFACE_AREA>
157.57999999999998

> <JCHEM_REFRACTIVITY>
80.10820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bmsc-0013

$$$$