Mrv0541 02241205382D          

 19 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2531

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)C=C1CN2CCCC2C(C)(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3

> <INCHI_KEY>
LWXKAVPXEDNHLL-UHFFFAOYSA-N

> <FORMULA>
C16H29NO2

> <MOLECULAR_WEIGHT>
267.407

> <EXACT_MASS>
267.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.514740720196773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-6-(2-methylhexylidene)-octahydroindolizine-7,8-diol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.339986544666666

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.495771952411591

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.096265383520457

> <JCHEM_PKA_STRONGEST_BASIC>
9.59967611506971

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.34670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-6-(2-methylhexylidene)-hexahydroindolizine-7,8-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2531

> <NAME>
Allopumiliotoxin

> <CAS>
73376-38-2

> <SYNONYMS>
Allopumiliotoxin 267a

> <TYPES>
Organic Compound; Amine; Frog/Toad Toxin; Animal Toxin; Natural Compound

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