24728635
  -OEChem-04262419552D

 38 38  0     0  0  0  0  0  0999 V2000
    4.5981   -1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24728635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADATF2AayB4BABAiAAiBCAAACCAAgKBAAiJoGCIgMJiKksRuAMCAk0BEoqAfw0LAOEQABBAAIIAAiAAIIABBAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO2S/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

> <PUBCHEM_IUPAC_INCHIKEY>
OLEVEPDJOFPJTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
255.12930009

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
255.38

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

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

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.12930009

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5  7  8
5  8  8
7  11  8
8  10  8
9  10  8
9  11  8

$$$$