Mrv1652309182008382D          

 24 26  0  0  1  0            999 V2000
    8.3258  -13.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709  -14.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229  -14.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299  -14.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452  -12.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328  -13.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385  -13.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530  -13.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659  -13.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659  -12.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103  -14.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4395  -13.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5849  -12.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0102  -11.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4395  -12.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0116  -13.9592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.7261  -12.7216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0116  -12.3092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2970  -12.7216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2970  -13.5467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5848  -13.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 13  1  1  0  0  0
 19 14  1  6  0  0  0
 20 17  1  1  0  0  0
 21 16  1  6  0  0  0
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 23 24  1  6  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025163

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CNC3=C2C=CC=C3)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1

> <INCHI_KEY>
XUACNUJFOIKYPQ-BKQXGZDCSA-N

> <FORMULA>
C16H19NO7

> <MOLECULAR_WEIGHT>
337.3246

> <EXACT_MASS>
337.116151967

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16263332084478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.4077824289999994

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98298219882113

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.34930086487974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457985567809814

> <JCHEM_POLAR_SURFACE_AREA>
143.24

> <JCHEM_REFRACTIVITY>
80.7349

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 1H-indol-3-ylacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Indol-3-ylacetyl-myo-inositol

> <CAS>
73925-84-5

$$$$