62543693
  -OEChem-04242407232D

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    2.8660   -3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    3.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    3.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    5.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    5.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9967   -0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.6096    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 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  7  1  0  0  0  0
  4 27  1  0  0  0  0
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  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
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  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
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  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
62543693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAzF3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNZqKksRuUMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]propan-1-amine

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
HALMHYFNQORPSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
292.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNCC1=NC(=CS1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNCC1=NC(=CS1)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>
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  12  8
10  15  8
11  14  8
12  16  8
15  18  8
16  17  8
17  18  8
5  11  8
5  9  8

$$$$