59890215
  -OEChem-05122417282D

 62 66  0     0  0  0  0  0  0999 V2000
    2.0000    2.7774    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -4.8956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.5443    2.5821    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2228   -1.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6279    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6279    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    4.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   -2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1279    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -3.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7905    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    4.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4379    2.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237   -1.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5202    0.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229   -3.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    5.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    2.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230   -3.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    1.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379    2.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    2.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -3.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8968    3.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3757    4.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    4.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
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  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
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 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 38  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 25  1  0  0  0  0
 19 29  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 27  2  0  0  0  0
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 23 33  1  0  0  0  0
 23 47  1  0  0  0  0
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 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
59890215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABmAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB9AAAHAYAAAAADArBXiQywbMMEAikAyRiRACD8KBhDzhI2Dw4ZpgIIKLhk5GEIAhggADoyAcQgAAOQAIAAAIAAQCABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-3-(p-tolylmethyl)-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-2-[(<I>Z</I>)-2-[(<I>Z</I>)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_NAME>
5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-2-[(Z)-2-[(Z)-(5-chloranyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-3-(4-methylbenzyl)-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H27Cl2N2S2/c1-4-20(14-28-32(5-2)24-16-22(30)10-12-26(24)34-28)15-29-33(18-21-8-6-19(3)7-9-21)25-17-23(31)11-13-27(25)35-29/h6-17H,4-5,18H2,1-3H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
KMNLQGQEFATACG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
537.0992716

> <PUBCHEM_MOLECULAR_FORMULA>
C29H27Cl2N2S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
538.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CC3=CC=C(C=C3)C)C=C4N(C5=C(S4)C=CC(=C5)Cl)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C/C1=[N+](C2=C(S1)C=CC(=C2)Cl)CC3=CC=C(C=C3)C)/C=C\4/N(C5=C(S4)C=CC(=C5)Cl)CC

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
537.0992716

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
11  21  8
13  18  8
13  22  8
15  23  8
15  24  8
18  25  8
20  27  8
21  28  8
22  30  8
23  33  8
24  34  8
25  31  8
27  28  8
3  11  8
3  9  8
30  31  8
32  33  8
32  34  8
5  8  8
5  9  8
8  11  8
8  20  8

$$$$