3815572
  -OEChem-05122404292D

 49 52  0     0  0  0  0  0  0999 V2000
    8.9962    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  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  2  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3815572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx/AAAHgAQAAAADAzBngYyxvLIFACgAyRiRACCiCAhIiAImKA+7JgNJuLE8duENCpk0BHK6AeQ0PIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O2/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)

> <PUBCHEM_IUPAC_INCHIKEY>
NICIPFPGDVMZQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
358.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

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

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

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  8
11  17  8
12  15  8
12  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  22  8
20  23  8
21  25  8
24  25  8
4  10  8
4  11  8
5  8  8
5  9  8
8  10  8
8  13  8
9  11  8
9  14  8

$$$$