6437870
  -OEChem-04262406072D

 50 52  0     1  0  0  0  0  0999 V2000
    2.6067    2.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.0516    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0188    0.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8848    0.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1527   -0.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2065    0.3563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7948    0.5584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8848   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267    0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    0.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -0.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -1.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    0.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -1.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954   -0.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173   -1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    2.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    1.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -1.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -1.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128    1.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    2.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    2.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    2.5937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    1.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510   -0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480   -0.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    0.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    1.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274    0.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3566   -2.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  1  0  0  0
  6 12  1  0  0  0  0
  6 15  1  6  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  6  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  3  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFiwAAAAHgAACAAADSjhgAYAAAMAAgDAGCBCAAAAAAAgAAAICAAIAAgAEAIAgQAEQAAGgACIAAOQwOAOgAAAAAAAAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,3<I>a</I><I>R</I>,5<I>a</I><I>R</I>,6<I>R</I>,9<I>a</I><I>S</I>)-6-[(<I>Z</I>)-pent-2-en-4-ynyl]-1,2,3,3<I>a</I>,4,5,5<I>a</I>,6,7,8,9,9<I>a</I>-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-10-17(13-14-21)20(16)19/h1,3-4,15-19,21H,5-14H2/b4-3-/t15-,16-,17+,18+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQTIQAXNJBRKRG-IZDLKJCPSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
287.224914549

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29NO

> <PUBCHEM_MOLECULAR_WEIGHT>
287.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC=CCC1CCCC2C1CCC3N2C(CC3)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#C/C=C\C[C@H]1CCC[C@H]2[C@@H]1CC[C@H]3N2[C@H](CC3)CCO

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.224914549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3  22  6
4  23  6
5  24  5
6  15  6
7  16  6

$$$$