Mrv1652303192001313D          

 31 34  0  0  0  0            999 V2000
    4.6187   -0.3976   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    0.2229   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -0.6093   -2.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147    0.0076   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    0.5423    2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.0353    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.6467    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872    2.0736   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    0.0205   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372   -0.4086   -2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.1315    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    0.7918    2.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.8431    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.2346    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    0.1990    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    0.7174   -0.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6462    0.6165    2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247   -0.4104   -0.5166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7708   -1.6856   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3483   -1.8251   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5972   -0.5171   -0.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0808    3.0237   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.6234   -3.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.1952    4.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    1.2178    3.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6939   -0.5410   -1.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8034    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -2.3937   -1.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -0.1026    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    0.0301   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.5089   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  6  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  1  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000336

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/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/h1-7,16,18-24,26-28H,8H2/t16-,18+,19-,20+,21+/m0/s1

> <INCHI_KEY>
KMOUJOKENFFTPU-JOZSIVFUSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.05231583442067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.4386210403333334

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.74134076567965

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.29763989132591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
105.05829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000336

> <GENERIC_NAME>
Apigenin 7-o-glucoside

$$$$