Mrv0541 05061304542D          

 21 22  0  0  0  0            999 V2000
    0.1956    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    6.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    5.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    5.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    5.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    5.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  3  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023540

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2

> <INCHI_KEY>
HASDUOHKNMHNJA-UHFFFAOYSA-N

> <FORMULA>
C12H17NO8

> <MOLECULAR_WEIGHT>
303.2653

> <EXACT_MASS>
303.095416525

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.137754831024456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.3705454743333334

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.50446347350768

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.950779538690492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810844050288408

> <JCHEM_POLAR_SURFACE_AREA>
163.63

> <JCHEM_REFRACTIVITY>
65.72309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gynocardin

> <CAS>
14332-17-3

$$$$