Mrv0541 02241215182D          

 30 35  0  0  0  0            999 V2000
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    0.0780   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0261    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4830   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4748   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    2.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -1.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013270

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3

> <INCHI_KEY>
XYNPYHXGMWJBLV-UHFFFAOYSA-N

> <FORMULA>
C27H45NO2

> <MOLECULAR_WEIGHT>
415.6517

> <EXACT_MASS>
415.345029689

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.094339528721754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-16-ol

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.015457028666667

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
9.541647886074307

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
121.09680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tomatidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013270

> <GENERIC_NAME>
Tomatidine

$$$$