63095921
  -OEChem-04262418432D

 40 41  0     1  0  0  0  0  0999 V2000
    6.3871   -2.4139    0.0000 S   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
    2.8660    2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -2.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.6739    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
    7.1962   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3261    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
    4.5981    0.6739    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
    3.7320    2.1739    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
    7.6962   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839   -4.1739    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
    2.0000    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.2109    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
    4.5981    0.0539    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
    6.3317   -3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   -4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855   -3.8095    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
    6.0010    4.4839    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
    1.6900    2.7109    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
    2.3100    1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 31  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>
63095921

> <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+rIgNZiKksRuUMCpk0BGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methylthiazol-2-yl)ethyl-veratryl-amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
BQQWNBRDOKESSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
292.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)C(C)NCC2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)C(C)NCC2=CC(=C(C=C2)OC)OC

> <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  17  8
1  9  8
11  13  8
12  15  8
13  14  8
14  15  8
16  17  8
5  16  8
5  9  8
6  10  3
8  11  8
8  12  8

$$$$