16226897
  -OEChem-06192423182D

 32 33  0     1  0  0  0  0  0999 V2000
    5.5321   -2.2673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000    0.7327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    2.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    2.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
219

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACwAAAAHgIAAAAADSvBgEQAAAMAAAAIAAEQEAAAAAAAAAAAAAAIAABAAAIAgABEAAAABgCAAAEQgIAOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-2<I>H</I>-quinolin-1-yl)-2-chloroethanone

> <PUBCHEM_IUPAC_NAME>
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloranyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h9-10H,1-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
RDTNIAJMHHVOCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
215.1076919

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
215.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2C(C1)CCCN2C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2C(C1)CCCN2C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.1076919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4  6  3
5  8  3

$$$$
