16227191
  -OEChem-06202408572D

 29 30  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
    5.5321    0.7327    0.0000 C   0  0  3  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
    4.6660    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    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
    2.9061    2.2673    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   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1127    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
    5.0646    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
    6.0881   -0.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3998    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 15  1  0  0  0  0
  2 10  2  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  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  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  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227191

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgIAAAAADCvBmEQywIMAAACIAiVSUACCAAAhAgAIiAAIZIhIICLAkZHEIAhghgDIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-(2-methyl-3,4-dihydro-2<I>H</I>-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14ClNO/c1-9-6-7-10-4-2-3-5-11(10)14(9)12(15)8-13/h2-5,9H,6-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IHCRAZZCFAMEDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
223.0763918

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
223.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=CC=CC=C2N1C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=CC=CC=C2N1C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.0763918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
12  14  8
13  14  8
4  9  3
7  11  8
7  8  8
8  12  8

$$$$
