64544491
  -OEChem-05092420532D

 40 41  0     1  0  0  0  0  0999 V2000
    5.4071    0.3458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.1059    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    3.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    1.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    3.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    1.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    4.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    5.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    4.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  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 11  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  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>
64544491

> <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+KBhKjgIiLQ+rJgNZqKksRuUMCpk0BGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O2S/c1-5-16-10(2)12-9-20-15(17-12)11-6-7-13(18-3)14(8-11)19-4/h6-10,16H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NJEQDLIYCUJZHB-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>
CCNC(C)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(C)C1=CSC(=N1)C2=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  10  8
1  11  8
12  14  8
12  15  8
14  16  8
15  18  8
16  17  8
17  18  8
5  10  8
5  7  8
6  8  3
7  11  8

$$$$