5281800
  Mrv0541 02271202072D          

 44 47  0  0  1  0            999 V2000
    8.5234    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2379    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2379    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2379    3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2379    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524    3.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6668    3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6668    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3814   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 20  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 17  4  1  1  0  0  0
  4 29  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12996

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC(O)=C(O)C=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
FBSKJMQYURKNSU-ZLSOWSIRSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.5871

> <EXACT_MASS>
624.205420482

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0177887607655733

> <JCHEM_AVERAGE_POLARIZABILITY>
60.768370362568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643141763562685

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010190895814455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089947686

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
148.40309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12996

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acteoside

$$$$