16192857
  -OEChem-05122416162D

 46 48  0     0  0  0  0  0  0999 V2000
    4.4957    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    5.9029    6.0427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.5540    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7076    4.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747    5.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    6.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9138    3.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    5.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    6.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    3.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    2.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    2.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    3.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    3.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    3.5266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    3.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    4.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647    7.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947    6.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    7.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  2  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
16192857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAgAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix9AAAHAQAAAAADAjBXgQywfMMEAigAyRiRACCgCBhCjAI2Dw4ZJgIIOLgkZGEIAhggADIyAcQgMAOAAACAAACAQAAAAQAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[(1-ethyl-8-methyl-quinolin-1-ium-2-yl)methylene]-3-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[(1-ethyl-8-methyl-2-quinolin-1-iumyl)methylidene]-3-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-[(1-ethyl-8-methyl-quinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-[(1-ethyl-8-methyl-quinolin-1-ium-2-yl)methylene]-3-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N2S.HI/c1-4-23-17(13-12-16-9-7-8-15(2)21(16)23)14-20-22(3)18-10-5-6-11-19(18)24-20;/h5-14H,4H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FDNJYUHIYBSXFI-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
460.04702

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21IN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+]1=C(C=CC2=CC=CC(=C21)C)C=C3N(C4=CC=CC=C4S3)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(C=CC2=CC=CC(=C21)C)/C=C\3/N(C4=CC=CC=C4S3)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
32.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.04702

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
14  16  8
14  22  8
15  20  8
16  23  8
17  20  8
22  24  8
23  25  8
24  25  8
3  5  8
3  6  8
5  7  8
5  9  8
6  12  8
7  13  8
7  15  8
9  17  8

$$$$