64481330
  -OEChem-05122405052D

 43 44  0     1  0  0  0  0  0999 V2000
    7.2437    1.7853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.6920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    2.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    4.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    4.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    4.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  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 24  1  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  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 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  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
 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>
64481330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAikAyRiRACC+KBhKjgIiJQ+rIgNZiKksRuUMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
MYJVCGKZOLBOKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
306.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)C(C)NC(C)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>
2

> <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  18  8
12  14  8
13  15  8
14  16  8
15  16  8
17  18  8
5  10  8
5  17  8
6  9  3
7  11  3
8  12  8
8  13  8

$$$$