63238532
  -OEChem-05072423142D

 43 44  0     1  0  0  0  0  0999 V2000
    7.1391    3.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    4.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    5.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    5.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    4.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 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>
63238532

> <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-[2-(4-methylthiazol-2-yl)ethyl]ethanamine

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O2S/c1-11-10-21-16(18-11)7-8-17-12(2)13-5-6-14(19-3)15(9-13)20-4/h5-6,9-10,12,17H,7-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JCFJVTBPCSCGCZ-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>
CC1=CSC(=N1)CCNC(C)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)CCNC(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  13  8
1  18  8
11  14  8
12  15  8
14  16  8
15  16  8
17  18  8
5  13  8
5  17  8
6  9  3
7  11  8
7  12  8

$$$$