Mrv2104 06072104312D          

 31 34  0  0  0  0            999 V2000
10001.0655 9998.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.635710002.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6409 9998.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.214110000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7852 9998.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0707 9997.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.785210001.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.354210000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3542 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.066210000.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0662 9999.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7807 9999.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.780710000.4092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.354910000.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.640410000.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.925910000.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9258 9999.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6403 9999.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3549 9999.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.922210001.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.207810002.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.493210001.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.493210000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.207710000.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.922310000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.784510000.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.070010000.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0700 9999.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7845 9999.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4990 9999.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.499010000.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16  4  1  0  0  0  0
 18  3  1  0  0  0  0
 10 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 13 23  1  6  0  0  0
 20  2  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  4  1  6  0  0  0
 29  5  1  6  0  0  0
 28  9  1  1  0  0  0
 27  8  1  6  0  0  0
 26  7  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001595

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/s2

> <INCHI_KEY>
DLIKSSGEMUFQOK-OAFSPAPBNA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.397

> <EXACT_MASS>
434.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.029041584861794374

> <JCHEM_AVERAGE_POLARIZABILITY>
42.58633227977184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.567039957

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.530414816986037

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579384760542238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
103.43419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prunin

> <JCHEM_VEBER_RULE>
0

$$$$