53921191
  -OEChem-05082421452D

 58 61  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  3  0  0  0  0  0  0  0  0  0  0
    9.2506   -1.8638    0.0000 N   0  0  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
    6.2619   -0.0287    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
    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
    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
    9.9184   -1.1195    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
    2.8660   -1.0287    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
   10.3258   -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
    8.5938   -4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970   -1.3257    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
   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
    6.5719    0.5083    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
    2.8660    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497   -0.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921   -0.7918    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
    2.8660   -1.6487    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
   10.8628   -3.0256    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
    8.0569   -4.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7691   -1.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5036   -1.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248   -0.7190    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 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 29  1  0  0  0  0
  3 58  1  0  0  0  0
  4 29  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 21  2  0  0  0  0
 13 18  2  3  0  0  0
 13 38  1  0  0  0  0
 14 29  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  2  3  0  0  0
 16 20  1  0  0  0  0
 16 25  2  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  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
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 30  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 31  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53921191

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB1gQyybMMEgisAyTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAeYEQIAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O2S2/c1-3-26-19-10-4-6-12-21(19)30-23(26)16-18(2)17-24-27(15-9-8-14-25(28)29)20-11-5-7-13-22(20)31-24/h4-7,10-13,16-17H,3,8-9,14-15H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
IKPAJCXMIDCZRD-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
451.15139546

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N2O2S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
451.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCCCC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCCCC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.15139546

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  10  8
1  12  8
12  21  8
13  18  1
15  22  1
16  20  8
16  25  8
17  23  8
20  27  8
21  24  8
23  24  8
25  30  8
27  31  8
30  31  8
5  10  8
5  9  8
9  12  8
9  17  8

$$$$