168268657
  -OEChem-06192423312D

 31 32  0     0  0  0  0  0  0999 V2000
    2.8680    2.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    3.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    3.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168268657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAAAAAADAzBmAYyxoMABACYBiVSUACCCAAhIgAIiAEObIgMpiLEsZuEMChkxhHI6AewwLAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2/c1-17-11-4-5-12-10(9-11)3-2-8-15(12)13(16)6-7-14/h4-5,9H,2-3,6,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HPRAJFICWURPAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
230.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

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

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

> <PUBCHEM_CACTVS_TPSA>
53.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$
