459117
  -OEChem-05042411052D

 26 28  0     0  0  0  0  0  0999 V2000
    6.0812    0.4947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748   -1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
459117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQAAAADAiBXgAwwbJIEAikAyRiRACD8KBhCjhImDwwZJgIIKLgkZGEIAxgkADoyAcQgAAOAACAACAAAQAAAQAAQAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_NAME>
2-phenyl-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-phenyl-1,3-benzothiazol-6-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N2S/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
KRLJYUSJAVJLTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
226.05646950

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
226.30

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

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

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.05646950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

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

$$$$