Mrv2104 12282218322D          

 34 36  0  0  1  0            999 V2000
    4.1579    0.0062    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.8433   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1288   -2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1288   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3000   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -1.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1288   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.4437    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0145    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 24 32  1  0  0  0  0
  3 33  1  6  0  0  0
 33 34  1  0  0  0  0
M  CHG  2   1  -1  14   1
M  END
> <DATABASE_ID>
PHUB002564

> <DATABASE_NAME>
phytohub

> <SMILES>
[Cl-].OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1

> <INCHI_KEY>
ZJWIIMLSNZOCBP-BTTVDUMLSA-N

> <FORMULA>
C21H21ClO12

> <MOLECULAR_WEIGHT>
500.84

> <EXACT_MASS>
500.0721538

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0014779944497072

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95753510644657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium chloride

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.10259999999999869

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.29353247768773

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609768744095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395411034516

> <JCHEM_POLAR_SURFACE_AREA>
213.66999999999996

> <JCHEM_REFRACTIVITY>
118.23839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium chloride

> <JCHEM_VEBER_RULE>
0

$$$$