66422175
  -OEChem-04252401482D

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    7.7619   -1.7990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66422175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
383

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQACAAACCjF1gSyybMIEgisASTyTACD8KBhCjhImD04ZJgIYLrgkZGUYAhmgADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]-3-thiomorpholinyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[1-(1,3-benzothiazol-2-yl)ethyl]thiomorpholin-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2S2/c1-10(15-16-12-4-2-3-5-13(12)21-15)17-6-7-20-9-11(17)8-14(18)19/h2-5,10-11H,6-9H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
SLCLXNHDXQLSNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
322.08097017

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCSCC3CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC2=CC=CC=C2S1)N3CCSCC3CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.08097017

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
2  13  8
2  16  8
20  21  8
6  13  8
6  17  8
7  11  3
8  14  3

$$$$