46781343
  -OEChem-05102412372D

 40 39  0     0  0  0  0  0  0999 V2000
    8.2700    3.9235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    7.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    6.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    7.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    4.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    3.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46781343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADATF2AayB4BABAiAAiBCAAACCAAgKBAAiJoGCIgMJiKksRuAMCAk0BEoqAfw0LAOEQABBAAIIAAiAAIIABBAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,5-dimethoxy-4-propylsulfanyl-phenyl)ethanamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,5-dimethoxy-4-(propylthio)phenyl]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,5-dimethoxy-4-propylsulfanylphenyl)ethanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(2,5-dimethoxy-4-propylsulfanylphenyl)ethanamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,5-dimethoxy-4-propylsulfanyl-phenyl)ethanamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,5-dimethoxy-4-(propylthio)phenyl]ethylamine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO2S.ClH/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3;/h8-9H,4-7,14H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
AHZKNSBEESCMGM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
291.1059778

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
291.84

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSC1=C(C=C(C(=C1)OC)CCN)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSC1=C(C=C(C(=C1)OC)CCN)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.1059778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
6  8  8
6  9  8
8  13  8
9  11  8

$$$$