64543489
  -OEChem-05042406222D

 43 44  0     1  0  0  0  0  0999 V2000
    5.4071   -0.0587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5103    1.7014    0.0000 C   0  0  3  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
    4.0981    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    1.5968    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
    4.5981   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    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
    3.1482    5.1465    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
    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
    3.1459    2.2030    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
    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
    2.4510    2.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    1.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.9802    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
    5.4625    1.3939    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
    2.6466    4.7821    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
    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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  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
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64543489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNZqKksRuUMCpk0BGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O2S/c1-5-8-17-11(2)13-10-21-16(18-13)12-6-7-14(19-3)15(9-12)20-4/h6-7,9-11,17H,5,8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZZDUZFHODZADS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
306.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(C)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(C)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
1  12  8
13  15  8
13  16  8
15  17  8
16  19  8
17  18  8
18  19  8
5  11  8
5  8  8
6  9  3
8  12  8

$$$$