69795640
  -OEChem-05082412072D

 44 45  0     0  0  0  0  0  0999 V2000
    5.2094    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.6543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    3.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    2.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    5.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    5.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    2.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    5.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    2.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    3.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    3.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    4.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    4.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    5.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    5.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  3  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69795640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAjBXgQywbMIEAikAyRiRACD8KBhCjhImDw4ZJgIIKLgkZGEIAhggADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(1,3-benzothiazol-2-yl)vinyl]-N,N-diethyl-aniline;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(1,3-benzothiazol-2-yl)ethenyl]-<I>N</I>,<I>N</I>-diethylaniline;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethyl-aniline;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenyl]-diethyl-amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2S.ClH/c1-3-21(4-2)16-12-9-15(10-13-16)11-14-19-20-17-7-5-6-8-18(17)22-19;/h5-14H,3-4H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
LZQKIEFLCIBDNR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
344.1113975

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
344.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.Cl

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.1113975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
15  16  1
18  19  8
18  20  8
19  21  8
2  17  8
2  18  8
20  22  8
21  23  8
22  23  8
4  17  8
4  19  8
5  8  8
5  9  8
8  13  8
9  14  8

$$$$