11989
 OpenBabel05082101102D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6783    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11989

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
140

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQAAAAACAiBVgCywbIIEAikASRiRACD8aBhCjhImDwwZJgIIKLgkZGEIAhggABIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylsulfanyl-1,3-benzothiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(methylthio)-1,3-benzothiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylsulfanyl-1,3-benzothiazole

>  <PUBCHEM_IUPAC_NAME>
2-methylsulfanyl-1,3-benzothiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylsulfanyl-1,3-benzothiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylthio)-1,3-benzothiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UTBVIMLZIRIFFR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.1

>  <PUBCHEM_EXACT_MASS>
181.001992

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
181.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC2=CC=CC=C2S1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC2=CC=CC=C2S1

>  <PUBCHEM_CACTVS_TPSA>
66.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.001992

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  4  8
1  8  8
3  5  8
3  8  8
4  5  8
4  6  8
5  7  8
6  9  8
7  10  8
9  10  8

$$$$
