16760075
  Mrv0541 02271202012D          

 42 46  0  0  1  0            999 V2000
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   11.7039    0.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4135    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134   -1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2877   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360   -0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5617    0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9369   -0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9973   -1.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2844   -1.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5684   -1.5008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1328    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4167    0.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8456    0.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8425    1.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5652   -0.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7071   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1264    2.2254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1233    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
 20  2  1  6  0  0  0
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  5 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0270191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
RMCRQBAILCLJGU-HIBKWJPLSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.5612

> <EXACT_MASS>
594.194855796

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
58.61120668944133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.010991665999998818

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914314839854367

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.8353899612311

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
138.7861

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0270191

> <GENERIC_NAME>
(2s)-5-hydroxy-2-(4-methoxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

$$$$