57387013
  -OEChem-04252403002D

 28 30  0     0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57387013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAABkAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiCywbIIEAikAyRiRACD8KBhDzhImDwwZpgIIKLhk5GEIAhggADoyAcQgAAOEAIAAAIAAQAgBAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-2-(4-methylsulfanylphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-2-[4-(methylthio)phenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-2-(4-methylsulfanylphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
5-chloro-2-(4-methylsulfanylphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-2-(4-methylsulfanylphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-2-[4-(methylthio)phenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10ClNS2/c1-17-11-5-2-9(3-6-11)14-16-12-8-10(15)4-7-13(12)18-14/h2-8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HOBMTMKPPWYEPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.4

> <PUBCHEM_EXACT_MASS>
290.9943194

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10ClNS2

> <PUBCHEM_MOLECULAR_WEIGHT>
291.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.9943194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  15  8
11  16  8
12  17  8
13  14  8
13  15  8
16  17  8
2  6  8
2  8  8
4  6  8
4  7  8
5  10  8
5  9  8
7  11  8
7  8  8
8  12  8
9  14  8

$$$$