56642823
  -OEChem-04232403092D

 38 39  0     0  0  0  0  0  0999 V2000
    3.9962    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    5.6935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    7.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    6.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    5.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    5.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    6.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    6.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    5.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    6.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    7.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    5.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    5.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    7.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    7.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    7.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094    6.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    7.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    6.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    3.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    5.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    2.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9925    3.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    2.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBwAAAHAQYAAAADAiBXgAzkZJqEAikAyRiZAAS8KlhCDkMmBQwQJiIIKLgkRCEIAAgiAJIyCcQgIAOAAAAAAAAAAAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-1-phenylethylideneamino]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3S.ClH/c1-11(12-7-3-2-4-8-12)17-18-15-16-13-9-5-6-10-14(13)19-15;/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,18);1H/b17-11+;

> <PUBCHEM_IUPAC_INCHIKEY>
GUERAMKHLWQIEJ-SJDTYFKWSA-N

> <PUBCHEM_EXACT_MASS>
307.0909965

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
307.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC1=NC2=C(S1)CCCC2)C3=CC=CC=C3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC1=NC2=C(S1)CCCC2)/C3=CC=CC=C3.Cl

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.0909965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
2  10  8
2  12  8
3  11  8
3  12  8

$$$$