Mrv0541 02241213002D          

 30 35  0  0  1  0            999 V2000
    7.1015   -8.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -9.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -9.6457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3710   -8.9783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8861   -8.3108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1557  -10.0582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1557   -9.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9403  -10.3131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4253   -9.6457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9403   -8.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099   -9.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099  -10.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253  -10.9806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4340   -8.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710  -10.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707  -10.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9403  -11.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1557  -11.3931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8074  -11.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   -7.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194   -7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -9.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8230  -11.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980  -11.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946  -12.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518  -12.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6552  -12.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6696  -11.9976    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
  5 21  1  1  0  0  0
  7 22  1  1  0  0  0
 22 23  1  0  0  0  0
 16 23  1  1  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
 18 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06746

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1C(=O)O[C@H]2C[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/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
LMEHVEUFNRJAAV-UKWFQYJJSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5994152500252964e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01456574500185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-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>
0.23

> <JCHEM_LOGP>
-0.6601662809999991

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.35772537978387

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.762080600977589

> <JCHEM_PKA_STRONGEST_BASIC>
-3.298987223111206

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
91.459

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06746

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-J

$$$$