Mrv0541 02241213002D          

 31 36  0  0  1  0            999 V2000
    6.0248   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -9.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094  -10.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2944   -9.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8094   -8.8702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0790  -10.6176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0790   -9.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637  -10.8725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3486  -10.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8637   -9.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -10.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -11.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486  -11.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3573   -8.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944  -10.8725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5941  -11.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637  -11.6975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0790  -11.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7307  -11.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -8.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996  -11.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -8.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251  -10.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -8.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464  -12.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213  -12.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180  -13.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752  -13.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786  -12.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929  -12.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  1 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15  6  1  0  0  0  0
  6 16  1  1  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
 15 21  1  1  0  0  0
  5 22  1  1  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 16 24  1  1  0  0  0
 23 25  2  0  0  0  0
 13 26  1  6  0  0  0
 17 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 18 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06745

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1

> <INCHI_KEY>
AMOGMTLMADGEOQ-DTDWCABLSA-N

> <FORMULA>
C20H24O11

> <MOLECULAR_WEIGHT>
440.398

> <EXACT_MASS>
440.13186161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9246863279740286e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.80809757334404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-1.5791624279999996

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.293733243860268

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7046320739477

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3011310395433555

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
92.66649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06745

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-C

$$$$