40139251
  -OEChem-04262404592D

 46 48  0     1  0  0  0  0  0999 V2000
    7.2641    2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9827    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -3.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.0653    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
    6.0690   -2.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -4.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    2.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    4.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  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>
40139251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzBngYyxvMIFACgAyRiRACCiCAhIiAImCA+7JgNJuLE8duENCpkwBHK6Aew0JIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O2/c1-14-11-18(16-7-5-6-8-17(16)21-14)22(2)13-15-9-10-19(23-3)20(12-15)24-4/h5-12H,13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JSHJDYODOHUWQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
322.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N(C)CC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N(C)CC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
34.6

> <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  12  8
13  20  8
14  17  8
15  18  8
16  21  8
17  19  8
18  19  8
20  21  8
4  12  8
4  9  8
5  10  8
5  7  8
7  13  8
7  9  8
8  14  8
8  15  8
9  16  8

$$$$