16227198
  -OEChem-04242409022D

 30 31  0     0  0  0  0  0  0999 V2000
    7.2641   -2.2673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  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  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgIAAAAADA/BmEYyxoMABACIAiVSUACCCAAhIgAIiAAObIhMJiLEsZvEMChkxhHI6AewwLAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-(6-methoxy-3,4-dihydro-2<I>H</I>-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14ClNO2/c1-16-10-4-5-11-9(7-10)3-2-6-14(11)12(15)8-13/h4-5,7H,2-3,6,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XJPUWRWIBSSPSL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
239.0713064

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
239.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N(CCC2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N(CCC2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.0713064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  13  8
11  14  8
13  14  8
8  10  8
8  9  8
9  11  8

$$$$
