66651460
  -OEChem-04232402092D

 38 38  0     1  0  0  0  0  0999 V2000
    6.2988    0.4860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    6.6944    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.1568    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2988    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    1.4860    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7988    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    3.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    4.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    4.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
66651460

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgYAAAAADAqB1gYyybMMFAisAyTyTACD8KBhCjhI2D04Z5hIILLhkZGEIAhkgADoyAeYEQIMAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-4-pentenoic acid methyl ester;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate;chloride

> <PUBCHEM_IUPAC_NAME>
methyl 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-chloranyl-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoic acid methyl ester;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClNO2S.ClH/c1-10(9-15(2,16)14(18)19-4)13-17(3)11-7-5-6-8-12(11)20-13;/h5-8H,1,9H2,2-4H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
CSQVHYCPBLJLIT-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
345.0357053

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17Cl2NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
346.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=C)C1=[N+](C2=CC=CC=C2S1)C)(C(=O)OC)Cl.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=C)C1=[N+](C2=CC=CC=C2S1)C)(C(=O)OC)Cl.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.0357053

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
8  1  3
11  12  8
11  16  8
12  17  8
16  19  8
17  20  8
19  20  8
3  10  8
3  12  8
6  10  8
6  11  8

$$$$