Mrv1652309272007322D          

 42 46  0  0  0  0            999 V2000
10011.847210007.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.416510011.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.420310007.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.993510010.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.567010011.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.136310010.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.567010007.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.136310008.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.703510011.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.989110011.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.274710011.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.274710010.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.989010009.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.703510010.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.420110010.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.705410009.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.705410009.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.420010008.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.846410010.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.131910009.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.131910009.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.560810009.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.565710010.3041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.851310009.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.851310009.0668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.565710008.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10008.279910009.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.279910009.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10011.845610008.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.560810009.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.554710007.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.554710006.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.273310006.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.987910006.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.987910007.4054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.273310007.8196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10014.705210007.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.838010006.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.838410005.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.274410005.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.663810005.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.274410008.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  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
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 22 12  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
  9  2  1  0  0  0  0
 16  4  1  0  0  0  0
 18  3  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  4  1  6  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 25  8  1  6  0  0  0
 26  7  1  1  0  0  0
 29 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 32 38  1  1  0  0  0
 35 37  1  6  0  0  0
 38 39  1  0  0  0  0
 31 32  1  0  0  0  0
 33 40  1  6  0  0  0
 34 41  1  1  0  0  0
 32 33  1  0  0  0  0
 36 42  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 42 30  1  0  0  0  0
 21 29  1  0  0  0  0
  1 29  2  0  0  0  0
 30 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0286906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[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/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1

> <INCHI_KEY>
JYXSWDCPHRTYGU-RVCYDTIBSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.522

> <EXACT_MASS>
594.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.02976869440912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.0624281009999996

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556776212864888

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083349784459057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
137.8953

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0286906

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

$$$$