12006270
  -OEChem-04262423582D

 60 62  0     1  0  0  0  0  0999 V2000
   10.9174    5.0086    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.1350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2152    6.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    2.2690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2988    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    7.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    8.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    9.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    8.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    9.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    8.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    9.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239    1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239    1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3814    2.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912    2.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    5.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    6.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    7.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    7.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    9.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    7.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   10.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    8.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   10.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 52  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  2  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
12006270

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgQACAAADCjh3gYywZMMEgigAyRiRACCgCBhCjAI2Dw4ZJgKMGLgkZGEYAhkgADYyAcQgAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethyl-pyridin-1-ium-1-yl]butan-1-ol;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,6-dimethyl-4-[(Z)-[3-(phenylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1-pyridin-1-iumyl]-1-butanol;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>Z</I>)-(3-benzyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]butan-1-ol;bromide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]butan-1-ol;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,6-dimethyl-4-[(Z)-[3-(phenylmethyl)-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]butan-1-ol;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethyl-pyridin-1-ium-1-yl]butan-1-ol;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29N2OS.BrH/c1-4-23(18-29)28-19(2)14-22(15-20(28)3)16-26-27(17-21-10-6-5-7-11-21)24-12-8-9-13-25(24)30-26;/h5-16,23,29H,4,17-18H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
CXKXKMJRASFHPW-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
496.11840

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29BrN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
497.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CO)[N+]1=C(C=C(C=C1C)C=C2N(C3=CC=CC=C3S2)CC4=CC=CC=C4)C.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CO)[N+]1=C(C=C(C=C1C)/C=C\2/N(C3=CC=CC=C3S2)CC4=CC=CC=C4)C.[Br-]

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.11840

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  13  8
19  21  8
19  23  8
21  24  8
22  27  8
22  28  8
23  25  8
24  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
4  8  8
4  9  8
6  7  3
8  12  8
9  13  8

$$$$