Mrv0541 02241213002D          

 30 35  0  0  1  0            999 V2000
    7.1015   -8.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -9.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -9.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3711   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -8.3109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1558  -10.0583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1558   -9.2333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9404  -10.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4254   -9.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9404   -8.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100   -9.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100  -10.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254  -10.9807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4341   -8.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711  -10.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6708  -10.7257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9404  -11.1382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1558  -11.3932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8075  -11.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764  -11.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   -8.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019   -9.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   -7.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231  -11.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981  -11.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947  -12.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519  -12.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553  -12.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6697  -11.9978    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
 15 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>
DB06747

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1C2[C@@H](OC1=O)[C@H](O)[C@]13[C@@H]4OC(=O)[C@]21O[C@@H]1OC(=O)[C@H](O)[C@]31[C@@H]([C@H]4O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6?,7+,8+,9-,10-,11-,12+,16-,18-,19+,20+/m0/s1

> <INCHI_KEY>
KDKROYXEHCYLJQ-FJFAJXJPSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.53486252856612e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26729066152703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6R,7S,8S,9R,10S,11R,12R,13R,16S)-8-tert-butyl-6,9,12-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>
0.60

> <JCHEM_LOGP>
-0.923982046000001

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.356226311772902

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.046694404213882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.301062750494839

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
91.5786

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06747

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-M

$$$$