Mrv0541 02241213002D          

 29 34  0  0  1  0            999 V2000
    6.0247   -9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -9.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093  -10.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2943   -9.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8093   -8.8701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0789  -10.6175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0789   -9.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8635  -10.8723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3484  -10.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8635   -9.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331  -10.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331  -11.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484  -11.5398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3572   -8.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943  -10.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5939  -11.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8635  -11.6973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0789  -11.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305  -11.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -8.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -8.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250  -10.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -8.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7462  -12.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212  -12.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4178  -13.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750  -13.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784  -12.8784    0.0000 C   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
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  1 14  2  0  0  0  0
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 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
 16 18  1  1  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
  5 21  1  1  0  0  0
  7 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06743

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[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_NEUTRAL_MICROSPECIES_CHARGE>
-2.53960022182629e-05

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.370443487369121

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767948943523999

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06743

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Ginkgolide A

> <SYNONYMS>
Ginkgolide-A

$$$$