Mrv1533007131514152D          

 31 33  0  0  1  0            999 V2000
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  7 14  1  6  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  4  1  0  0  0  0
 18  8  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  1  6  0  0  0
 13 21  1  6  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  9  1  0  0  0  0
 15 24  1  1  0  0  0
 25 10  1  0  0  0  0
 25 15  1  0  0  0  0
  7 26  1  1  0  0  0
 10 27  1  6  0  0  0
 11 28  1  1  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 15 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042178

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC2=CC(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C(O)C=C2N1)C(O)=O

> <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)/t7-,10+,11+,12-,13+,15+/m0/s1

> <INCHI_KEY>
PXMFPPFHRQZIHO-OLCQZNMOSA-N

> <FORMULA>
C15H19NO9

> <MOLECULAR_WEIGHT>
357.315

> <EXACT_MASS>
357.105981196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84911893805842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-hydroxy-5-{[(2S,3R,4S,5S,6R)-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>
2.004592006004493

> <JCHEM_PKA_STRONGEST_BASIC>
4.545784210564996

> <JCHEM_POLAR_SURFACE_AREA>
168.93999999999997

> <JCHEM_REFRACTIVITY>
81.4975

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
cyclo-dopa 5-O-glucoside

$$$$