62798996
  -OEChem-05082410482D

 43 44  0     1  0  0  0  0  0999 V2000
    4.9641    3.3649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  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>
62798996

> <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+KBhKjgIiJQ+rIgNJiKk8RuEMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
FGYPKTVCUWNJNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
306.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(CC1=CSC(=N1)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>
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  17  8
1  18  8
11  13  8
12  14  8
13  15  8
14  15  8
5  18  8
5  9  8
6  7  3
8  11  8
8  12  8
9  17  8

$$$$