Mrv1652306192123153D          

 54 57  0  0  0  0            999 V2000
    0.1018    7.8498    3.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    6.6437    4.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    5.5538    3.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    5.5241    2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    4.3310    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    3.1529    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.9060    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    1.8660    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.7758   -0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -0.4098   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -1.5102   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -2.7474   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -3.9011   -1.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -3.8845   -2.7666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1280   -3.1198   -3.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.0912   -5.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0566   -2.1624   -5.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1616   -0.8769   -5.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -4.5043   -5.5979 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5542   -4.5014   -6.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -5.4201   -4.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5541   -6.7659   -5.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -5.3534   -3.2270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7474   -6.1515   -2.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -2.8691    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -1.7711    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -0.5386    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.6392    1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    0.5573    2.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1861    3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    4.3765    4.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    4.3744    5.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    7.7278    3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    8.6133    4.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    8.2015    3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    6.4036    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    4.3297    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    2.7177   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -1.3618   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -3.4832   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -2.6480   -4.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -2.0331   -6.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -2.5412   -6.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.0475   -4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -4.9059   -5.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -5.4448   -7.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -5.1526   -4.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -7.3206   -4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -5.8087   -3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -6.0245   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -3.8267    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.8786    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    2.2936    3.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    5.2839    5.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10 27  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 10  9  1  0  0  0  0
 27 28  1  0  0  0  0
 28  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  5  2  0  0  0  0
 17 18  1  0  0  0  0
  5  4  1  0  0  0  0
 14 23  1  0  0  0  0
  4  3  2  0  0  0  0
 23 21  1  0  0  0  0
  3 31  1  0  0  0  0
 12 25  2  0  0  0  0
 31 30  2  0  0  0  0
 30  6  1  0  0  0  0
  7  6  1  0  0  0  0
 12 13  1  0  0  0  0
 21 19  1  0  0  0  0
 28 29  2  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 26 27  2  0  0  0  0
 31 32  1  0  0  0  0
 19 16  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
 14 40  1  1  0  0  0
 19 45  1  6  0  0  0
 20 46  1  0  0  0  0
 21 47  1  1  0  0  0
 22 48  1  0  0  0  0
 23 49  1  6  0  0  0
 24 50  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 16 41  1  1  0  0  0
 18 44  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 11 39  1  0  0  0  0
  8 38  1  0  0  0  0
  5 37  1  0  0  0  0
  4 36  1  0  0  0  0
 30 53  1  0  0  0  0
 32 54  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C1=C([H])OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C([H])C([H])=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
WACBUPFEGWUGPB-MIUGBVLSSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37016468868673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.30469835233333387

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200536758050106

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206878162581587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
108.3096

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0029696

> <GENERIC_NAME>
calycosin-7-O-beta-D-glucopyranoside

$$$$