10957406
  -OEChem-04282423252D

 43 45  0     0  0  0  0  0  0999 V2000
    4.6497    2.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -2.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -1.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -1.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -1.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    3.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074    1.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415   -3.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    3.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -2.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -3.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -3.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    3.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.9622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10957406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgAQAAAADATBmAYyBsLABACAAiBCAAACCAAgIAAIiIAOiIgNJiKEsRuEMCIk0BEKqAeQ0PIO4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxy-1-phenanthryl)-N-methyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxy-1-phenanthrenyl)-N-methylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenanthren-1-yl)-<I>N</I>-methylethanamine

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenanthren-1-yl)-N-methylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenanthren-1-yl)-N-methyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxy-1-phenanthryl)ethyl-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO2/c1-20-11-10-14-12-17(21-2)19(22-3)18-15-7-5-4-6-13(15)8-9-16(14)18/h4-9,12,20H,10-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BRMNMGRFCCRFNA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
295.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
295.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC

> <PUBCHEM_CACTVS_TPSA>
30.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
10  17  8
11  13  8
12  15  8
16  18  8
17  19  8
18  19  8
4  12  8
4  5  8
4  6  8
5  7  8
5  9  8
6  11  8
7  10  8
7  16  8
9  13  8

$$$$
