10251906
  -OEChem-04192406222D

 45 46  0     0  0  0  0  0  0999 V2000
    4.5981   -4.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10251906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAgAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwAAAADATDmAYyBoLABACAAiBCAACCCAAgIAAIiIAODIgMJiKEsRuEMChm0BGIqAfw0LIOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-iodo-2,5-dimethoxy-phenyl)-N-[(2-methoxyphenyl)methyl]ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-iodo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-iodo-2,5-dimethoxyphenyl)-<I>N</I>-[(2-methoxyphenyl)methyl]ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(4-iodo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-iodanyl-2,5-dimethoxy-phenyl)-N-[(2-methoxyphenyl)methyl]ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-iodo-2,5-dimethoxy-phenyl)ethyl-o-anisyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZFUOLNAKPBFDIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
427.06444

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22INO3

> <PUBCHEM_MOLECULAR_WEIGHT>
427.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)I)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)I)OC

> <PUBCHEM_CACTVS_TPSA>
39.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.06444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
10  16  8
11  15  8
12  13  8
13  17  8
14  18  8
15  17  8
16  19  8
18  20  8
19  20  8
8  11  8
8  12  8

$$$$