61280300
  -OEChem-05112407252D

 29 31  0     0  0  0  0  0  0999 V2000
    3.9771   -0.9738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350   -0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350   -2.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -1.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -1.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    3.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61280300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBwAAAHgQQAAAADAzF3geyj5LIFAikAyRiRACC+KBhKjgIiLQ+rJgdZqKksRu0MCpkwBGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-methyl-methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-methylmethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-<I>N</I>-methylmethanamine

> <PUBCHEM_IUPAC_NAME>
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methyl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O2S/c1-13-5-9-6-17-12(14-9)8-2-3-10-11(4-8)16-7-15-10/h2-4,6,13H,5,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HVIRGLKCXZIPHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
248.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
248.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  10  8
1  16  8
11  13  8
12  16  8
4  10  8
4  12  8
6  11  8
6  9  8
7  8  8
7  9  8
8  13  8

$$$$