62799513
  -OEChem-05102412582D

 40 41  0     1  0  0  0  0  0999 V2000
    4.9641    3.3649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62799513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAikAyRiRACC+KBhKjgIiJQ+rIgNJiKk8RuEMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylthiazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methyl-4-thiazolyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dimethoxyphenyl)-<I>N</I>-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(3,4-dimethoxyphenyl)-2-(2-methylthiazol-4-yl)ethyl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O2S/c1-10-17-12(9-20-10)8-13(16-2)11-5-6-14(18-3)15(7-11)19-4/h5-7,9,13,16H,8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
GQDCRAXLOFIJFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
292.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)CC(C2=CC(=C(C=C2)OC)OC)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)CC(C2=CC(=C(C=C2)OC)OC)NC

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  17  8
10  12  8
11  13  8
12  15  8
13  15  8
5  17  8
5  9  8
6  7  3
8  10  8
8  11  8
9  16  8

$$$$