Mrv0541 02241213002D          

 30 35  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   -9.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094  -10.2050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2943   -9.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8094   -8.8701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0789  -10.6176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0789   -9.7925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8636  -10.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3485  -10.2050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8636   -9.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -10.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -11.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3485  -11.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3573   -8.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943  -10.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5940  -11.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8636  -11.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0789  -11.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306  -11.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -8.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996  -11.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251  -10.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -8.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463  -12.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213  -12.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501  -12.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213  -13.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785  -12.8785    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
 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
 16 18  1  1  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
 24 16  1  0  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
M  END
> <DATABASE_ID>
DB06744

> <DATABASE_NAME>
drugbank

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

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8535880219066374e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09079494209827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-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>
0.49

> <JCHEM_LOGP>
-0.5822125509999996

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.305421669722518

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709940887105377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.496824704504711

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
91.38199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06744

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-B

$$$$