66651461
  -OEChem-04262405312D

 37 38  0     1  0  0  0  0  0999 V2000
    7.7619   -1.8106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8601    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    0.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819   -1.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
66651461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgYAAAAADAqB1gYyybMMFAisAyTyTACD8KBhCjhI2D04Z5hIILLhkZGEIAhkgADoyAeYEQIMAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClNO2S/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/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
GWFOGNMMKRZLBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
310.0668527

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClNO2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
310.8

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

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

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.0668527

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
10  11  8
10  15  8
11  16  8
15  18  8
16  19  8
18  19  8
2  11  8
2  9  8
5  10  8
5  9  8

$$$$