64482355
  -OEChem-05032422222D

 35 37  0     1  0  0  0  0  0999 V2000
    4.4727   -0.9945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196   -1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1753    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  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 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  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>
64482355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBwAAAHgQQAAAADCzF3geyj5LIFAikAyRiRACC+KBhKjgIiJQ+rIgdZiKksRu0MCpk0BGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methylthiazol-2-yl)ethyl-piperonyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2S/c1-9-7-19-14(16-9)10(2)15-6-11-3-4-12-13(5-11)18-8-17-12/h3-5,7,10,15H,6,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BMTPJRNVYXGTEK-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)C(C)NCC2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)C(C)NCC2=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>
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  18  8
1  9  8
11  12  8
12  14  8
13  15  8
14  15  8
17  18  8
5  17  8
5  9  8
6  10  3
8  11  8
8  13  8

$$$$