Mrv2104 06072104222D          

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    2.1858   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2223   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    2.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172    2.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    2.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    2.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    3.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4563   -2.0502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7214   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4590   -0.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000409

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1OC(OC2=C(O)C=C3N(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)[C@@H](CC3=C2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t14-,17+,18+,19-,20+,24?/s2

> <INCHI_KEY>
JGRJFJIJVQCUMW-WACXANNZNA-N

> <FORMULA>
C24H24N2O13

> <MOLECULAR_WEIGHT>
548.457

> <EXACT_MASS>
548.127838841

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.882406446915386

> <JCHEM_AVERAGE_POLARIZABILITY>
52.52752006905429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-2-[(2S)-2-carboxy-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.08707355200000047

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3770469314496863

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.732648404738295

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658803494

> <JCHEM_POLAR_SURFACE_AREA>
247.63999999999996

> <JCHEM_REFRACTIVITY>
126.80449999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-[(2S)-2-carboxy-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$