7222
  DSViewer          3D                             0

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.4261    1.3067   -0.0002 S   0  0  0  0  0  0  0  0  0  1
    5.3337   -1.1546   -0.0007 N   0  0  0  0  0  0  0  0  0  2
    3.8885    0.7505    0.0002 C   0  0  0  0  0  0  0  0  0  3
    3.9622   -0.6590   -0.0002 C   0  0  0  0  0  0  0  0  0  4
    2.7497    1.4291    0.0007 C   0  0  0  0  0  0  0  0  0  5
    2.8614   -1.4021   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    1.5019    0.6396    0.0009 C   0  0  0  0  0  0  0  0  0  7
    1.5545   -0.7011    0.0005 C   0  0  0  0  0  0  0  0  0  8
    6.2181   -0.2080   -0.0008 C   0  0  0  0  0  0  0  0  0  9
    2.7351    2.5190    0.0010 H   0  0  0  0  0  0  0  0  0 10
    2.9167   -2.4907   -0.0003 H   0  0  0  0  0  0  0  0  0 11
    0.5370    1.1465    0.0013 H   0  0  0  0  0  0  0  0  0 12
    0.6304   -1.2790    0.0007 H   0  0  0  0  0  0  0  0  0 13
    7.2983   -0.3545   -0.0011 H   0  0  0  0  0  0  0  0  0 14
  1  3  1  0  0  0
  1  9  1  0  0  0
  2  4  1  0  0  0
  2  9  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4  6  2  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8 13  1  0  0  0
  9 14  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
105

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQAAAAACAiBVgS0wbIIEAikASRjRACD8KBxCjhI2Dw4ZJgIIKLgkZGEIAhggABIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

> <PUBCHEM_IUPAC_INCHIKEY>
IOJUPLGTWVMSFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
135.014

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5NS

> <PUBCHEM_MOLECULAR_WEIGHT>
135.186

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=CS2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=CS2

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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  3  8
1  9  8
2  4  8
2  9  8
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
