Mrv0541 02241216422D          

 21 23  0  0  0  0            999 V2000
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    0.2198   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0873   -2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -3.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9825    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024337

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(\C=C\C(=O)OCC2CCN3CCCC23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+

> <INCHI_KEY>
FQVNMXZPGWLUFZ-VMPITWQZSA-N

> <FORMULA>
C17H21NO3

> <MOLECULAR_WEIGHT>
287.3535

> <EXACT_MASS>
287.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.14940751143542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7364013282750148

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.339377350055676

> <JCHEM_PKA_STRONGEST_BASIC>
10.292831616786357

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
82.59040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thesinine

> <CAS>
488-02-8

$$$$