44350018
  -OEChem-05102422192D

 35 35  0     0  0  0  0  0  0999 V2000
    6.3301    1.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  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
M  END
> <PUBCHEM_COMPOUND_CID>
44350018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADATh2AayB4BABAiAAiBCAAACCAAgKBAAiJoGiIgNJiKksRuCOCKk0BEKqAeQ0LAOIAABhAAAYABAAAMIAADAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxy-3-methoxy-5-methylsulfanyl-phenyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-ethoxy-3-methoxy-5-(methylthio)phenyl]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethoxy-3-methoxy-5-methylsulfanylphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxy-3-methoxy-5-methylsulfanylphenyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethoxy-3-methoxy-5-methylsulfanyl-phenyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-ethoxy-3-methoxy-5-(methylthio)phenyl]ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO2S/c1-4-15-12-10(14-2)7-9(5-6-13)8-11(12)16-3/h7-8H,4-6,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LRYPRFGBZRIFIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
241.11365002

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
241.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1SC)CCN)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1SC)CCN)OC

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.11365002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  10  8
8  11  8
9  10  8
9  11  8

$$$$