Mrv0541 02241210282D          

 25 27  0  0  0  0            999 V2000
    1.3177   -2.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8957   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5327   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8018   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0392   -2.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023470

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(O)C=C3NC(CC3=C2)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)

> <INCHI_KEY>
PXMFPPFHRQZIHO-UHFFFAOYSA-N

> <FORMULA>
C15H19NO9

> <MOLECULAR_WEIGHT>
357.3127

> <EXACT_MASS>
357.105981211

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.63341931151374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-2.9178504146240853

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.98876530697803

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0045725745540617

> <JCHEM_PKA_STRONGEST_BASIC>
4.539494544894914

> <JCHEM_POLAR_SURFACE_AREA>
168.93999999999997

> <JCHEM_REFRACTIVITY>
81.49749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclodopa glucoside

> <CAS>
71242-23-4

$$$$