Calystegin A3
  Mrv2104 06072104262D          

 11 12  0  0  1  0            999 V2000
   14.4596   -8.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -8.2529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0791   -7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0791   -7.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2541   -7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -7.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7772   -6.8735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685   -7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3637   -8.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710   -8.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1974   -8.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  2  1  1  1  0  0  0
  4 10  1  6  0  0  0
  2  3  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000826

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1CC2CCC(O)(N2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1

> <INCHI_KEY>
XOCBOVUINUHZJA-RKXXOXFUSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.185

> <EXACT_MASS>
159.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9928109342967794

> <JCHEM_AVERAGE_POLARIZABILITY>
15.598899863033214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-8-azabicyclo[3.2.1]octane-1,2,3-triol

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.4581674610000002

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.598801520007571

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.234223062209619

> <JCHEM_PKA_STRONGEST_BASIC>
9.140574878413886

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
37.97389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calystegin A3

> <JCHEM_VEBER_RULE>
0

$$$$