16682491
  -OEChem-05122402142D

 51 53  0     0  0  0  0  0  0999 V2000
    3.9674    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    7.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    9.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    9.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    9.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319   10.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    6.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    6.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    8.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    7.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    6.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    5.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    9.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    5.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   10.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079    7.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    8.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1519   10.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319   11.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119   10.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 18 38  1  0  0  0  0
 19 25  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx/AAAHgAQAAAADAzBngYyxvLIFACgAyRiRACCiCAhIiAImKA+7JgNJuLE8duENCpk0BHK6AeQ0PIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]acridin-9-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-9-acridinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]acridin-9-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]acridin-9-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]acridin-9-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acridin-9-yl(homoveratryl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O2.ClH/c1-26-21-12-11-16(15-22(21)27-2)13-14-24-23-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)23;/h3-12,15H,13-14H2,1-2H3,(H,24,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
FKAYXVNHYWCNSJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
394.1448057

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
394.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCNC2=C3C=CC=CC3=NC4=CC=CC=C42)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCNC2=C3C=CC=CC3=NC4=CC=CC=C42)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.1448057

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  17  8
12  18  8
13  16  8
13  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  23  8
21  24  8
22  26  8
25  26  8
5  11  8
5  12  8
6  10  8
6  9  8
9  11  8
9  14  8

$$$$