Mrv0541 05061311282D          

 32 35  0  0  0  0            999 V2000
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835   -2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245   -2.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1556   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2946   -0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975   -2.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155   -1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8044   -2.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  9  1  0  0  0  0
 14  3  2  0  0  0  0
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 32 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033199

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(=O)OCC3CCN4CCCC34)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+

> <INCHI_KEY>
VRWXOVDCMDXQDO-VMPITWQZSA-N

> <FORMULA>
C23H31NO8

> <MOLECULAR_WEIGHT>
449.4941

> <EXACT_MASS>
449.204966973

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70395913380362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.49363970866666607

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.19653606078963

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204333678600653

> <JCHEM_PKA_STRONGEST_BASIC>
10.228884654244188

> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002

> <JCHEM_REFRACTIVITY>
114.73479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thesinine 4'-O-glucoside

$$$$