Mrv1572004161622272D          

 19 20  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002071

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C(C)CCCC)=C1/CN2CCCC2C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/b14-10+

> <INCHI_KEY>
OKTQTXDNHCOLHT-GXDHUFHOSA-N

> <FORMULA>
C16H29NO

> <MOLECULAR_WEIGHT>
251.414

> <EXACT_MASS>
251.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.024787904506645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-8-methyl-6-(2-methylhexylidene)-octahydroindolizin-8-ol

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.2589826916666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358953787936763

> <JCHEM_PKA_STRONGEST_BASIC>
10.151671800283513

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.1392

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-8-methyl-6-(2-methylhexylidene)-hexahydroindolizin-8-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2529

> <NAME>
Pumiliotoxin

> <CAS>
73376-35-9

> <SYNONYMS>
Pumilitoxin 251d

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

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