53308662
  -OEChem-04192422552D

 46 49  0     0  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  0  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
    3.8000   -2.4827    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
    5.5321   -0.4827    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   -3.4827    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
    2.9061   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.9480    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
    6.4260   -4.0173    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
    2.0000   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -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
    7.3321   -3.5035    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
    5.5321    2.5173    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
    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
    4.1291   -0.6727    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
    6.4188   -1.3280    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
    6.4188   -4.6373    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
    1.4643   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -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
    7.8678   -3.8156    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
    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 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 24  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53308662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx/AAAHgAQAAAADAzBngYyxvLIFACgAyRiRACCiCAhIiAImKA+7JgNJuLE8duENCpkwBHK6Aew0NIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,4-dimethoxyphenyl)methyl]acridin-9-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-9-acridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3,4-dimethoxyphenyl)methyl]acridin-9-amine

> <PUBCHEM_IUPAC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]acridin-9-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]acridin-9-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acridin-9-yl(veratryl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O2/c1-25-20-12-11-15(13-21(20)26-2)14-23-22-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)22/h3-13H,14H2,1-2H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IAFBUXPIYGOMLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
344.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CNC2=C3C=CC=CC3=NC4=CC=CC=C42)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CNC2=C3C=CC=CC3=NC4=CC=CC=C42)OC

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
11  16  8
11  17  8
12  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  24  8
18  20  8
19  21  8
22  23  8
23  24  8
4  10  8
4  9  8
5  6  8
5  7  8
6  12  8
6  9  8
7  10  8
7  13  8
9  14  8

$$$$