Mrv1572004221603042D          

 23 26  0  0  1  0            999 V2000
    4.9587   -1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293   -2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236   -1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699   -1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -0.6298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2399   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1404   -1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -2.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805   -0.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -1.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 16 21  1  1  0  0  0
 22  6  1  0  0  0  0
 22 15  1  0  0  0  0
 13 23  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016319

> <DATABASE_NAME>
chemdb

> <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+/m1/s1

> <INCHI_KEY>
WZUVPPKBWHMQCE-CJNGLKHVSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.282

> <EXACT_MASS>
302.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.68130084710872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R)-8-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.803180137708011

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166513725707375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4933525532403973

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
77.48270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R)-8-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hematoxylin

> <CAS>
517-28-2

$$$$