Mrv1652303102016502D          

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    8.8497  -11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623  -10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9199  -11.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484  -12.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0873  -11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -10.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2623  -11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0873  -10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -9.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3615  -12.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0247  -12.6766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5497  -11.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM041133

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCC1=CNC2=C1C=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
MYNVMBICAGQOMG-LJIZCISZSA-N

> <FORMULA>
C16H21NO7

> <MOLECULAR_WEIGHT>
339.3404

> <EXACT_MASS>
339.131802031

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06385840878856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.9783141683333337

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19517607104024

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200038358303017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4305488307638896

> <JCHEM_POLAR_SURFACE_AREA>
135.4

> <JCHEM_REFRACTIVITY>
82.8407

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxytryptophol glucuronide

$$$$