Mrv0541 05041409042D          

 40 41  0  0  1  0            999 V2000
    4.4913    8.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    9.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    8.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    9.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    8.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637    9.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782    8.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4514    7.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9216    9.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938    9.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.2727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6361    8.8490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4926    9.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702    9.0932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7223    8.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2028    9.5781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4491    9.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5293    7.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3629    8.4221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9418    8.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2051    8.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2389    9.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   10.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6239    9.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1092    7.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2890   10.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7817    9.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    7.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071    8.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0303    7.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3897    9.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6092    8.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3774    8.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1396    8.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6633    8.8658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    8.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    9.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5353   10.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0101    7.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6954    8.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  8  1  1  0  0  0
 12  9  1  1  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  6  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  2  0  0  0  0
 14 24  1  6  0  0  0
 15 25  1  6  0  0  0
 16 26  1  1  0  0  0
 17 27  1  6  0  0  0
 18 28  1  1  0  0  0
 29  9  1  0  0  0  0
 29 13  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
 31 12  1  0  0  0  0
 31 20  1  0  0  0  0
 19 32  1  6  0  0  0
 20 32  1  1  0  0  0
 11 33  1  6  0  0  0
 12 34  1  6  0  0  0
 14 35  1  1  0  0  0
 15 36  1  1  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03190

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COC(=O)CCCCCCC)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1

> <INCHI_KEY>
AWSYOWHJNGZJGU-OASARBKBSA-N

> <FORMULA>
C20H36O12

> <MOLECULAR_WEIGHT>
468.4926

> <EXACT_MASS>
468.220676616

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2796665578268962e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52127072570589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl octanoate

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.164330381333334

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.395640758004607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841927758696565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
105.55749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03190

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-o-Capryloylsucrose

> <SYNONYMS>
alpha-D-Glucopyranoside, 6-O-(1-oxooctyl)-beta-D-fructofuranosyl

$$$$