Mrv1652305221920292D          

 35 40  0  0  1  0            999 V2000
    3.3192    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9105   -1.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2024   -1.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7409   -1.3192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0075   -1.4816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8800   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3261   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7293   -1.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5494   -0.5167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8090   -0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6994   -1.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    0.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -2.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
  8 16  1  1  0  0  0
 17  6  1  1  0  0  0
 17  9  1  0  0  0  0
 18  8  1  6  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 11 21  1  6  0  0  0
 22 12  2  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 19 25  1  6  0  0  0
 26 10  1  0  0  0  0
 26 12  1  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
 28 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29 15  1  0  0  0  0
 20 29  1  1  0  0  0
  7 30  1  1  0  0  0
  8 31  1  6  0  0  0
  9 32  1  1  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 15 35  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB015816

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(C)C(=O)O[C@@]2([H])C[C@@]34[C@@]5([H])C[C@@]([H])(C(C)(C)C)[C@@]33[C@@]([H])(O)C(=O)O[C@@]3([H])O[C@@]4(C(=O)O5)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
FPUXKXIZEIDQKW-VKMVSBOZSA-N

> <FORMULA>
C20H24O9

> <MOLECULAR_WEIGHT>
408.3992

> <EXACT_MASS>
408.142032366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24165805614049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-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>
1.21

> <JCHEM_LOGP>
0.3367835960000002

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.370443322067253

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767948781258564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.076463268690968

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
90.17450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015816

> <GENERIC_NAME>
Ginkgolide A

$$$$