56840768
  -OEChem-04252416362D

 46 48  0     0  0  0  0  0  0999 V2000
    8.9962    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2673    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
    4.6660   -3.2327    0.0000 N   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    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    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
    6.3981    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2674    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
    2.9061   -1.1980    0.0000 C   0  0  0  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
    6.3981    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -4.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -4.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -4.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    2.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    4.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    4.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 21  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 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
M  END
> <PUBCHEM_COMPOUND_CID>
56840768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBngY+xvLIFACgAzRnRACCiCAxIiAI2KA+7JgNJuLE8duENCpk0BHK6AeQ0PIOIAADAAACQABAAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-quinolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-4-quinolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-8-methylquinolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methylquinolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-quinolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
homoveratryl-(8-methyl-4-quinolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O2/c1-14-5-4-6-16-17(10-12-22-20(14)16)21-11-9-15-7-8-18(23-2)19(13-15)24-3/h4-8,10,12-13H,9,11H2,1-3H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VCRSQQOGENLQEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
322.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=CC=N2)NCCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=CC=N2)NCCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
11  17  8
12  16  8
13  18  8
14  21  8
15  20  8
16  19  8
17  18  8
19  20  8
4  10  8
4  21  8
7  14  8
7  8  8
8  10  8
8  13  8
9  12  8
9  15  8

$$$$