57763887
  -OEChem-05132415242D

 50 53  0     0  0  0  0  0  0999 V2000
   12.7619   -1.9558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    1.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -3.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -3.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -0.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -3.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  5 29  1  0  0  0  0
  5 50  1  0  0  0  0
  6 29  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  CHG  1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
57763887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQACAAADAjF3gSwybMMEgqsAyTyTHDD8KBhCjhI2Dy4ZJgKIKLgkbGEIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(E)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(E)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[(<I>E</I>)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-[(E)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(E)-2-[4-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(E)-2-[4-(1,1-diketo-1,4-thiazinan-4-yl)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O4S2/c24-21(25)15-23-18-3-1-2-4-19(18)28-20(23)10-7-16-5-8-17(9-6-16)22-11-13-29(26,27)14-12-22/h1-10H,11-15H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
RUWIJIZVPWDNGX-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
429.09427450

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N2O4S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CS(=O)(=O)CCN1C2=CC=C(C=C2)C=CC3=[N+](C4=CC=CC=C4S3)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CS(=O)(=O)CCN1C2=CC=C(C=C2)/C=C/C3=[N+](C4=CC=CC=C4S3)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.09427450

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
19  22  8
19  25  8
2  20  8
2  22  8
22  26  8
25  27  8
26  28  8
27  28  8
8  19  8
8  20  8

$$$$