56840769
  -OEChem-04252412342D

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    8.9962    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7327    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -3.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2327    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
    2.9061   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0881   -4.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -3.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzBngYyxvMIFACgAyRiRACCiCAhIiAImCA+7JgNJuLE8duENCpkwBHK6AeQ0LIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-quinolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-4-quinolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-<I>N</I>,2-dimethylquinolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylquinolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-quinolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
homoveratryl-methyl-(2-methyl-4-quinolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O2/c1-15-13-19(17-7-5-6-8-18(17)22-15)23(2)12-11-16-9-10-20(24-3)21(14-16)25-4/h5-10,13-14H,11-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HUAPZEMXBUOWCZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
336.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N(C)CCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N(C)CCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
34.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  13  8
12  17  8
14  18  8
15  21  8
16  19  8
17  22  8
18  20  8
19  20  8
21  22  8
4  12  8
4  13  8
7  11  8
7  8  8
8  12  8
8  15  8
9  14  8
9  16  8

$$$$