62544806
  -OEChem-05142413582D

 37 38  0     0  0  0  0  0  0999 V2000
    5.0981    1.2969    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
    4.5981   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.1059    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
    4.0981    1.2969    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
    3.3292    3.8284    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
    5.4071    0.3458    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
    3.7360    4.7420    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
    2.9963    2.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.6599    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
    3.1951   -1.4320    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
    6.0010   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    0.1542    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
    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
    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  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  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
M  END
> <PUBCHEM_COMPOUND_CID>
62544806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAzF3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNZqKksRuUMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O2S/c1-4-15-8-14-16-11(9-19-14)10-5-6-12(17-2)13(7-10)18-3/h5-7,9,15H,4,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UKKWTUKXVZZEFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
278.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNCC1=NC(=CS1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNCC1=NC(=CS1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

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

$$$$