64542685
  -OEChem-05102403092D

 35 37  0     1  0  0  0  0  0999 V2000
    4.9716   -1.0260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -0.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.4967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8025    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131   -1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    2.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    1.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    2.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    3.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    0.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -3.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -2.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  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  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 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>
64542685

> <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+KBhKjgIiLQ+rJgdZqKksRu0MCpk0BGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2S/c1-3-15-9(2)11-7-19-14(16-11)10-4-5-12-13(6-10)18-8-17-12/h4-7,9,15H,3,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DEKLGQMICBKBCN-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>
CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(C)C1=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>
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  12  8
13  14  8
13  15  8
15  17  8
16  17  8
5  10  8
5  7  8
6  8  3
7  12  8
9  14  8
9  16  8

$$$$