Mrv0541 02241212032D          

 27 29  0  0  0  0            999 V2000
    1.1681    0.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    1.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    0.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3312   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -0.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3636    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032299

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC=CC3=C2NC(=O)C3(O)CC(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO10/c18-5-8-11(21)12(22)13(23)14(27-8)26-7-3-1-2-6-10(7)17-15(24)16(6,25)4-9(19)20/h1-3,8,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20)

> <INCHI_KEY>
VNIXZLMYLWKZLU-UHFFFAOYSA-N

> <FORMULA>
C16H19NO10

> <MOLECULAR_WEIGHT>
385.3228

> <EXACT_MASS>
385.100895833

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.17000761829551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-hydroxy-2-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.4237877126666665

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.917122093840883

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3875371452996292

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092350576362

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
85.7971

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-2-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zeanoside C

> <CAS>
120293-55-2

$$$$