Mrv2104 06072104182D          

 26 28  0  0  0  0            999 V2000
 9998.911510001.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.626010002.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.337910000.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7669 9998.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4825 9997.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.766910001.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.195910000.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1959 9999.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410001.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4864 9998.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.767610000.8336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.053110000.4211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0531 9999.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7676 9999.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.4821 9999.5960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.482110000.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.911510000.8299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9115 9999.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6260 9999.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.626010000.4174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.485810000.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771310000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7713 9999.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4858 9999.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2003 9999.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200310000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17  1  1  1  0  0  0
 20  3  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 10  2  0  0  0  0
 17 26  1  0  0  0  0
 25 18  2  0  0  0  0
  3 12  1  0  0  0  0
 12  9  1  6  0  0  0
 14  4  1  1  0  0  0
 15  8  1  6  0  0  0
 16  7  1  1  0  0  0
 11  6  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000041

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/s2

> <INCHI_KEY>
DUAGQYUORDTXOR-STHVTMFSNA-N

> <FORMULA>
C16H20O9

> <MOLECULAR_WEIGHT>
356.327

> <EXACT_MASS>
356.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.193925309906439e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08578995655845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,5H,6H-pyrano[3,4-c]pyran-1-one

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.378866751666667

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19047118996982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206043169361854

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847629851693

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
82.14399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentiopicroside

> <JCHEM_VEBER_RULE>
0

$$$$