59693505
  -OEChem-05072405522D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0000    1.7513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.5560    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1279   -2.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    3.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    2.5939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613    2.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401    2.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    3.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -0.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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 22  3  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  3  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
59693505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADArBXiQywbMMEAi0ByRiRACj8KBhDzhI2Dw4ZpgIoKLhk5GEIAhggADoyA8QgIAOgAIAAAIQAQAABAAABCACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(5-chloranyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14ClN2S/c1-2-21-16-11-15(19)8-9-17(16)22-18(21)10-7-13-5-3-4-6-14(13)12-20/h3-11H,2H2,1H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
BTAZEPJCDNHPAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
325.0566223

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14ClN2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
325.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=CC=C3C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=CC=C3C#N

> <PUBCHEM_CACTVS_TPSA>
55.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.0566223

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  1
13  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
2  7  8
2  8  8
20  21  8
3  5  8
3  7  8
5  8  8
5  9  8
8  10  8
9  13  8

$$$$