66830862
  -OEChem-05251302322D

 36 37  0     1  0  0  0  0  0999 V2000
    4.6783   -2.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1274    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9674    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    1.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630    0.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385   -0.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    0.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    2.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
66830862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADQjB1gQyybMMEgisASTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAeYEQIMAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2S/c1-10(14(16)17)6-5-9-15-11(2)18-13-8-4-3-7-12(13)15/h3-4,7-8,10H,5-6,9H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
GJJOOMQKSKYJDR-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
264.105825

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18NO2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
264.36322

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.105825

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1  10  8
1  11  8
11  16  8
13  17  8
16  18  8
17  18  8
4  10  8
4  9  8
8  12  3
9  11  8
9  13  8

$$$$