56840774
  -OEChem-05092417312D

 56 59  0     0  0  0  0  0  0999 V2000
    4.5981    3.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -1.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -1.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -2.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -3.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -4.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383   -2.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2620   -1.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -1.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzBngYyxvLIFACgAyRiRACCiCAhIiAImKA+7JgNJuLE8duENCpk0BHK6AeQ0PIOKAADAAACQABQAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1,2,3,4-tetrahydroacridin-9-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1,2,3,4-tetrahydroacridin-9-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1,2,3,4-tetrahydroacridin-9-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1,2,3,4-tetrahydroacridin-9-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1,2,3,4-tetrahydroacridin-9-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
homoveratryl-(7-methyl-1,2,3,4-tetrahydroacridin-9-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N2O2/c1-16-8-10-21-19(14-16)24(18-6-4-5-7-20(18)26-21)25-13-12-17-9-11-22(27-2)23(15-17)28-3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BHXSRZLMPMTMCQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
376.215078140

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C3CCCCC3=C2NCCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C3CCCCC3=C2NCCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.215078140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
12  13  8
12  15  8
13  16  8
15  18  8
16  19  8
18  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  10  8
3  13  8
5  10  8
5  11  8

$$$$