Mrv1652304091820022D          

 30 33  0  0  0  0            999 V2000
 9979.0227 9981.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8744 9979.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.4434 9978.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.0227 9984.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.3086 9983.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8776 9982.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8776 9984.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9984.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9984.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9979.7361 9983.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9979.7361 9982.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9982.4648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9981.1651 9982.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9981.1651 9983.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9984.7294 9979.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0151 9980.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3005 9979.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3005 9979.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0150 9978.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.7294 9979.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4500 9981.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7354 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7353 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4499 9979.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8751 9981.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.1607 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.1607 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8751 9979.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5896 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5896 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13  6  1  1  0  0  0
 14  7  1  6  0  0  0
  9  8  1  1  0  0  0
 10  4  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  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
  1 22  1  0  0  0  0
 12 21  1  6  0  0  0
 20  3  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 28  2  2  0  0  0  0
 26 21  2  0  0  0  0
 24 27  2  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

> <INCHI_KEY>
HKEAFJYKMMKDOR-VPRICQMDSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.3781

> <EXACT_MASS>
416.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18731577771669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.02688319366666661

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.96382450844034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.029875705606582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192629201714

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
102.8203

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puerarin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0054042

> <GENERIC_NAME>
Kakonein

$$$$