4093009
  -OEChem-05221315342D

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    6.3465   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -1.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  3  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4093009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
846

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQAAAADQyhmAIzxoNABACYBqRSQACiCAAhIgAIiAEGbMiMpjLEsZuGOCjkwBPI6W/YzfDOiQABAAAIAAASAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-(2,5-diethoxyphenyl)-5-oxo-1-(p-tolyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-(2,5-diethoxyphenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-amino-4-(2,5-diethoxyphenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-(2,5-diethoxyphenyl)-1-(4-methylphenyl)-5-oxidanylidene-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-(2,5-diethoxyphenyl)-5-keto-1-(p-tolyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N3O3/c1-4-32-19-13-14-24(33-5-2)20(15-19)25-21(16-28)27(29)30(18-11-9-17(3)10-12-18)22-7-6-8-23(31)26(22)25/h9-15,25H,4-8,29H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NNUCUYXQBVKTNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
443.220892

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
443.53746

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=C(C=C1)OCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)C)N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=C(C=C1)OCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)C)N)C#N

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.220892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
17  21  8
17  22  8
18  24  8
19  23  8
21  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  28  8
7  34  3

$$$$