5470308
  -OEChem-04182419572D

 48 49  0     1  0  0  0  0  0999 V2000
    4.9641    3.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7985    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    2.2985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2764    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2764    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    2.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    2.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    2.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253   -0.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    0.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    1.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    3.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 34  1  0  0  0  0
  7  2  1  1  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5470308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgAAAAAHgAACAAADXzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgDFAIAgQAEUAAGwACZEAOw0IIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>,7<I>R</I>,8<I>R</I>,8<I>a</I><I>S</I>)-8-methyl-6-[(2<I>R</I>)-2-methylhexylidene]-1,2,3,5,7,8<I>a</I>-hexahydroindolizine-7,8-diol

> <PUBCHEM_IUPAC_NAME>
(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizine-7,8-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]indolizidine-7,8-diol

> <PUBCHEM_IUPAC_INCHI>
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/b13-10+/t12-,14+,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LWXKAVPXEDNHLL-VRUXTKGDSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
267.219829168

> <PUBCHEM_MOLECULAR_FORMULA>
C16H29NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
267.41

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@@H](C)/C=C/1\CN2CCC[C@H]2[C@@]([C@@H]1O)(C)O

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.219829168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  6
14  16  6
7  2  5
4  20  5

$$$$