67572125
  -OEChem-04232422562D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6783   -1.8945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -3.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -3.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
67572125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjh3gYywbMMEgikAyRiRACD8KBhCjhI2Dw4ZJgKMKLgkZGEIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[(<I>E</I>)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N2OS/c1-20(2)16-10-7-15(8-11-16)9-12-19-21(13-14-22)17-5-3-4-6-18(17)23-19/h3-12,22H,13-14H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
AJOXPMNGZVSXMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
325.13745947

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N2OS+

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCO

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.13745947

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  7  8
1  8  8
12  16  8
13  16  8
15  18  8
15  19  8
17  20  8
17  21  8
18  20  8
19  21  8
3  5  8
3  7  8
5  8  8
5  9  8
8  12  8
9  13  8

$$$$