6602911
  -OEChem-04192422412D

 39 39  0     1  0  0  0  0  0999 V2000
    7.3343    4.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    8.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    6.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    8.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    7.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    9.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    4.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    5.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    7.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    6.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    6.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    7.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    8.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    9.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    9.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
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 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
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 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADCzBmAYyBoBABECIAqBSAACCCAAkIAAIiIEGDMgMJjKEtRuCOSDk0BEIqYe82PGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methoxyphenyl)-3-(5-methyl-2-furyl)propan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methoxyphenyl)-3-(5-methyl-2-furanyl)-1-propanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)propan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)propan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)propan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(4-methoxyphenyl)-3-(5-methyl-2-furyl)propyl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO2.ClH/c1-11-3-6-14(18-11)9-10-15(16)12-4-7-13(17-2)8-5-12;/h3-8,15H,9-10,16H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
LTIMGHGBVGIOFZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
281.1182566

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)CCC(C2=CC=C(C=C2)OC)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)CCC(C2=CC=C(C=C2)OC)N.Cl

> <PUBCHEM_CACTVS_TPSA>
48.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.1182566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  16  8
14  17  8
15  17  8
2  13  8
2  9  8
5  4  3
8  10  8
8  11  8
9  12  8

$$$$