61281850
  -OEChem-05042412162D

 35 37  0     0  0  0  0  0  0999 V2000
    4.9716   -1.3783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -1.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -2.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    1.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    2.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -3.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -2.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  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  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  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 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  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 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 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>
61281850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBwAAAHgQQAAAADCzF3geyj5LIFAikAyRiRACC+KBhKjgIiLQ+rJgdZqKksRu0MCpk0BGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
RHRAFHBUOFXSER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCC1=CSC(=N1)C2=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  12  8
1  17  8
13  14  8
13  15  8
14  18  8
16  18  8
5  12  8
5  8  8
8  17  8
9  15  8
9  16  8

$$$$