5310970
  -OEChem-04232415592D

 31 33  0     1  0  0  0  0  0999 V2000
    4.6949   -3.6302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    3.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    2.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    1.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0604    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529   -2.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    2.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    0.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6544    1.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    2.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    3.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    2.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841    2.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    1.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -0.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -2.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAABAAQAAABgAAAHAIQAAAADCrBGiQ8gJLIEACgAjBnRACCgCAxByAI2KA4ZpgIIOLBk5GEIAhgkADIyAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,6R)-2-(6-chloro-3-pyridyl)-9-azabicyclo[4.2.1]non-2-ene

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,6R)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,6<I>R</I>)-2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene

> <PUBCHEM_IUPAC_NAME>
(1R,6R)-2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,6R)-2-(6-chloranylpyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,6R)-2-(6-chloro-3-pyridyl)-9-azabicyclo[4.2.1]non-2-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/t10-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TVSNVPGPFGAKPT-ZYHUDNBSSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
234.0923762

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CCC(N2)C(=C1)C3=CN=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H]2CC[C@@H](N2)C(=C1)C3=CN=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
24.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.0923762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
12  13  8
12  14  8
13  15  8
15  16  8
3  14  8
3  16  8
4  17  6
5  18  5

$$$$