23659941
  -OEChem-05082422162D

 44 46  0     1  0  0  0  0  0999 V2000
    4.6783   -0.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2261    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4446    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    0.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    0.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 44  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 22  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  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  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
23659941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjh3gYywbMMEgikAyRiRACD8KBhCjhI2Dw4ZJgKMKLgkZGEIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol

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

> <PUBCHEM_IUPAC_NAME>
2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]ethanol

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

> <PUBCHEM_IUPAC_INCHIKEY>
KIKLDBSWUGIEJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
325.13745947

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N2OS+

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)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  6  8
1  7  8
10  18  8
10  19  8
12  22  8
14  18  8
15  19  8
17  23  8
22  23  8
3  5  8
3  6  8
5  12  8
5  7  8
7  17  8
8  14  8
8  15  8

$$$$