64543698
  -OEChem-05082410362D

 35 37  0     1  0  0  0  0  0999 V2000
    3.9771    0.9564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827    0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827    2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.5663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8080   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -2.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -2.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978    0.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    1.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    1.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978    2.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    2.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    0.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -2.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  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>
64543698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAACRwAAAHgQQAAAADCzl3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNZqKksRuWOCrk0BGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-4-yl]-N-methyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiazolyl]-N-methylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-<I>N</I>-methylethanamine

> <PUBCHEM_IUPAC_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-methylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-methyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-4-yl]ethyl-methyl-amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
GIBOEZFNSATSJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CSC(=N1)C2=CC3=C(C=C2)OCCO3)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CSC(=N1)C2=CC3=C(C=C2)OCCO3)NC

> <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  10  8
1  17  8
11  18  8
16  18  8
5  10  8
5  7  8
6  13  3
7  17  8
8  12  8
8  16  8
9  11  8
9  12  8

$$$$