59920637
  -OEChem-05251320212D

 55 58  0     0  0  0  0  0  0999 V2000
    4.6783   -0.8334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568   -2.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    4.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    4.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -1.8638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9184   -1.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    3.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    2.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    3.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -1.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799   -1.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570   -0.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628   -3.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -4.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628   -4.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -5.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    4.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  3 55  1  0  0  0  0
  4 25  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  2  3  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 13 25  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  3  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 28  2  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
59920637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB1gQyybMMEgisAyTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAeYEQIAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O2S2/c1-17(15-22-25(2)18-9-3-5-11-20(18)29-22)16-23-26(14-8-7-13-24(27)28)19-10-4-6-12-21(19)30-23/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
YMBHRCLHIISZIW-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
437.135745

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N2O2S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5975

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1=[N+](C2=CC=CC=C2S1)C)C=C3N(C4=CC=CC=C4S3)CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC1=[N+](C2=CC=CC=C2S1)C)C=C3N(C4=CC=CC=C4S3)CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.135745

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  1
12  17  8
15  21  8
16  20  1
17  22  8
19  23  8
19  27  8
2  18  8
2  23  8
21  22  8
23  28  8
27  29  8
28  30  8
29  30  8
6  18  8
6  19  8
9  12  8
9  15  8

$$$$