Mrv1909 07272214422D          

 23 26  0  0  1  0            999 V2000
    0.8648    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -0.7010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6896   -0.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0207   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -1.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -2.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    2.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    2.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  2  0  0  0  0
 10  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
  2 18  1  6  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
  3 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16871

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C3=CC(O)=C(O)C=C3C[C@@]1(O)COC1=C2C=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1

> <INCHI_KEY>
WZUVPPKBWHMQCE-XJKSGUPXSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.282

> <EXACT_MASS>
302.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00032477730194619347

> <JCHEM_AVERAGE_POLARIZABILITY>
29.620275143264458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S)-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.4733008469999997

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.803180137708011

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166513725707375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4933525532403977

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
77.48270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16871

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Hematoxylin

> <SYNONYMS>
Haematoxylin; Hydroxybrasilin; Hydroxybrazilin

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