166550
  -OEChem-04192420452D

 49 51  0     1  0  0  0  0  0999 V2000
   12.6647    1.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    0.0246    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3100   -0.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    0.9256    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2188    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0006    0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0006   -0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5327    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278    0.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7036    1.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498    1.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394   -1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439   -1.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498   -1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7036   -1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    0.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051    2.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    2.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    1.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -1.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8874    1.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8874   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3364   -0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0708    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    1.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 22  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgAQAAAADCzBmAYyxoNABACAAiRCQACCCAAgIgAIiAAObIgMJiKEsZuEMCBk0BGI6AeQ0LMOqAABAAAQAABQAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline

> <PUBCHEM_IUPAC_NAME>
4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O/c1-15-13-18-14-20(23-2)8-5-17(18)10-12-22(15)11-9-16-3-6-19(21)7-4-16/h3-8,14-15H,9-13,21H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GNCHTURXQMPGMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
310.204513457

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(CCN1CCC3=CC=C(C=C3)N)C=CC(=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(CCN1CCC3=CC=C(C=C3)N)C=CC(=C2)OC

> <PUBCHEM_CACTVS_TPSA>
38.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.204513457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
13  16  8
14  17  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
4  11  3
9  10  8
9  13  8

$$$$