59950499
  -OEChem-05092400342D

 53 56  0     0  0  0  0  0  0999 V2000
    4.6783    0.5090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8568   -3.0582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    4.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    3.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   -0.9711    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2076   -2.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1184    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2506   -2.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598   -3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5938   -3.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3258   -3.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5938   -4.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3258   -4.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8970   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    2.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    3.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1497   -0.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921   -1.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8628   -3.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0568   -5.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8628   -5.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598   -5.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    5.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 27  1  0  0  0  0
  3 53  1  0  0  0  0
  4 27  2  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 20  2  0  0  0  0
 14 23  2  0  0  0  0
 15 27  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 28  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 25  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  1  0  0  0  0
 20 41  1  0  0  0  0
 21 29  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 30  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 33  2  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
59950499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
835

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQACAAACAjB1gQwybMMEgisASTyTACD8KBhCjhI2Dy4ZJgKIKLgkbGEIAhggAD4yAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>Z</I>)-2-[(2<I>E</I>,4<I>E</I>,6<I>E</I>)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate

> <PUBCHEM_IUPAC_NAME>
2-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2Z)-2-[(2E,4E,6E)-7-[3-(2-hydroxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20N2O4S2/c28-24(29)16-26-18-10-6-8-12-20(18)32-22(26)14-4-2-1-3-5-15-23-27(17-25(30)31)19-11-7-9-13-21(19)33-23/h1-15H,16-17H2,(H-,28,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
UOWYTUPJSPWWTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
476.08644947

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N(C(=CC=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC(=O)O)S2)CC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N(/C(=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC(=O)O)/S2)CC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.08644947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
1  11  8
1  12  8
10  13  8
10  18  8
11  19  8
13  20  8
17  22  8
18  25  8
19  24  8
20  26  8
22  24  8
25  26  8
7  12  8
7  9  8
9  11  8
9  17  8

$$$$