17389370
  -OEChem-04252411352D

 41 43  0     0  0  0  0  0  0999 V2000
    8.5506   -2.3649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384   -3.1739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0611   -3.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    0.1739    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8596   -1.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -1.7740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -1.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905   -1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6476    0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    2.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085    1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    3.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306    3.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -3.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
17389370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgQYAAAADADB2gQ/sZNuEAisAjN3dACS8Kl1Cjgb2CU4ZNiIIHLAnZGEIQhoiALIyacYiACOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(E)-(benzoylhydrazono)methyl]-4-(3,4-dimethylpyridin-1-ium-1-yl)thiazol-2-olate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-(benzoylhydrazinylidene)methyl]-4-(3,4-dimethyl-1-pyridin-1-iumyl)-2-thiazololate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-(benzoylhydrazinylidene)methyl]-4-(3,4-dimethylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate

> <PUBCHEM_IUPAC_NAME>
5-[(E)-(benzoylhydrazinylidene)methyl]-4-(3,4-dimethylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,4-dimethylpyridin-1-ium-1-yl)-5-[(E)-(phenylcarbonylhydrazinylidene)methyl]-1,3-thiazol-2-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-(benzoylhydrazono)methyl]-4-(3,4-dimethylpyridin-1-ium-1-yl)thiazol-2-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O2S/c1-12-8-9-22(11-13(12)2)16-15(25-18(24)20-16)10-19-21-17(23)14-6-4-3-5-7-14/h3-11H,1-2H3,(H-,19,20,21,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VSCQQXWNOGFHHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
352.09939694

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=[N+](C=C1)C2=C(SC(=N2)[O-])C=NNC(=O)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=[N+](C=C1)C2=C(SC(=N2)[O-])/C=N/NC(=O)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.09939694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  16  8
1  18  8
11  13  8
12  16  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  10  8
4  11  8
5  12  8
5  18  8
8  10  8
8  9  8
9  13  8

$$$$