Mrv1652304022019463D          

 43 47  0  0  0  0            999 V2000
   -1.0728    3.9680    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    3.4129   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    5.2627    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    4.7262   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -1.8759   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    0.4915   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    0.4348    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736   -1.9147   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    2.9941   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    5.6642    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -0.7181   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -1.8374   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.5377   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -0.9911    0.2760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7440   -1.9398    0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0206   -0.6269   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640   -1.0433   -0.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8295   -1.7202    1.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3455   -0.6047   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870   -1.8898   -1.8898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7325   -0.3170    2.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0102   -1.3903   -2.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0790    0.6120    1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3051    1.6938   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.5945   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -1.6830   -1.1489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1729   -0.1813    0.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5404    1.1622    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -2.7632    0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    6.9682    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -2.9979   -1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0307   -1.6078   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -2.5721    2.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -1.6860   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489   -1.9147   -2.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9354    0.2323    2.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -2.1219   -3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    1.6568    2.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184   -0.6869   -0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    1.6189   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -1.8811    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -1.1502   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    0.4646   -0.5149 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 13  2  0  0  0  0
 14  7  1  6  0  0  0
  7 28  1  0  0  0  0
 15  8  1  6  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  1  0  0  0
 18 21  1  0  0  0  0
 18 33  1  1  0  0  0
 19 25  1  0  0  0  0
 19 34  2  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  6  0  0  0
 21 23  1  0  0  0  0
 21 36  1  6  0  0  0
 22 26  1  0  0  0  0
 22 37  1  6  0  0  0
 23 27  1  0  0  0  0
 23 38  1  1  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 43  1  0  0  0  0
 26 39  1  1  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0289175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

> <INCHI_KEY>
XFFQVRFGLSBFON-DEFKTLOSSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.085259432611714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-2.1093380676666666

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556773586700253

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083346792151727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595923

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
139.43899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[(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>
NP0289175

> <GENERIC_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

$$$$