Mrv2304 09282320032D          

 59 64  0  0  1  0            999 V2000
    1.6204   -5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.8263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329   -3.6829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -4.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4421   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -5.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6796   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -4.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5046   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.6829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6796   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -3.6829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.6829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -6.5408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -7.2552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -7.2552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -6.5408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 10  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17  8  1  0  0  0  0
 17 18  1  1  0  0  0
  5 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 33  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 22 45  1  0  0  0  0
 31 45  2  0  0  0  0
 46 20  1  0  0  0  0
 46 47  1  6  0  0  0
 48 46  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  1  0  0  0
  2 50  1  0  0  0  0
 51 50  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 54 51  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58  2  1  0  0  0  0
 58 59  1  1  0  0  0
M  END
> <DATABASE_ID>
DB18540

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](OC3=CC(CCCCC)=CC4=C3[C@]3([H])C=C(C)CC[C@@]3([H])C(C)(C)O4)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O17/c1-5-6-7-8-18-12-21(26-19-11-17(2)9-10-20(19)39(3,4)56-22(26)13-18)51-37-34(49)31(46)35(55-38-33(48)30(45)28(43)24(15-41)53-38)25(54-37)16-50-36-32(47)29(44)27(42)23(14-40)52-36/h11-13,19-20,23-25,27-38,40-49H,5-10,14-16H2,1-4H3/t19-,20-,23+,24+,25+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-/m0/s1

> <INCHI_KEY>
HSANCOGPVWLQHU-LCDCYPFKSA-N

> <FORMULA>
C39H60O17

> <MOLECULAR_WEIGHT>
800.892

> <EXACT_MASS>
800.383050472

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003692366764541994

> <JCHEM_AVERAGE_POLARIZABILITY>
83.58125158702848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.13441772266666518

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.196791467113044

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751691538275923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377317751263

> <JCHEM_POLAR_SURFACE_AREA>
266.90999999999997

> <JCHEM_REFRACTIVITY>
193.70450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18540

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VB-311

$$$$