63238479
  -OEChem-05082413202D

 35 37  0     0  0  0  0  0  0999 V2000
    2.6691   -0.4647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911   -0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911   -1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -1.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -1.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356   -1.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356   -0.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    2.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    1.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63238479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBwAAAHgQQAAAADAzF3geyj5LIFAikAyRiRACC+KBhKjgIiJQ+rIgdJiKk8RukMCpk0BGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylthiazol-2-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2-thiazolyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methylthiazol-2-yl)ethyl-piperonyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2S/c1-10-8-19-14(16-10)4-5-15-7-11-2-3-12-13(6-11)18-9-17-12/h2-3,6,8,15H,4-5,7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VIAKDZVTVQVERZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)CCNCC2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)CCNCC2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  18  8
10  11  8
11  12  8
12  15  8
13  15  8
17  18  8
5  14  8
5  17  8
8  10  8
8  13  8

$$$$