Mrv1572004261602542D          

 32 34  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0654    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  6  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16  4  1  1  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  5  1  0  0  0  0
 19  9  2  0  0  0  0
 20  9  1  0  0  0  0
 11 21  1  1  0  0  0
 12 22  1  1  0  0  0
 13 23  1  1  0  0  0
 24 15  1  0  0  0  0
 16 25  1  6  0  0  0
 26  7  1  0  0  0  0
 14 26  1  6  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
  8 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM032300

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CO)O[C@]([H])(OC2=CC=CC3=C2N=C(O)[C@@]3(O)CC(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <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)/t8-,11-,12+,13-,14-,16+/m0/s1

> <INCHI_KEY>
VNIXZLMYLWKZLU-PSHMCIKASA-N

> <FORMULA>
C16H19NO10

> <MOLECULAR_WEIGHT>
385.325

> <EXACT_MASS>
385.100895816

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39740066408261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R)-2,3-dihydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-indol-3-yl]acetic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-1.696331042333333

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5510586897085012

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.151509408159574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092352766777

> <JCHEM_POLAR_SURFACE_AREA>
189.49999999999997

> <JCHEM_REFRACTIVITY>
86.5522

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R)-2,3-dihydroxy-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}indol-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zeanoside A

> <CAS>
113202-68-9

$$$$