56642950
  -OEChem-04242410342D

 30 31  0     0  0  0  0  0  0999 V2000
    2.4594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.2509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    5.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    6.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    7.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    7.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    5.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    6.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    7.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    8.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    8.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    3.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    2.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHAQYAAAACAiBUAAxwYMCAAigACRCYACCAABhChAJiBwAZIgIIGLgmZGEIAhggADIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenyl-1,3-benzothiazol-2-one hydrazone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-1,3-benzothiazol-2-one hydrazone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-(3-phenyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(Z)-(3-phenyl-1,3-benzothiazol-2-ylidene)hydrazine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-(3-phenyl-1,3-benzothiazol-2-ylidene)diazane;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenyl-1,3-benzothiazol-2-one hydrazone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3S.ClH/c14-15-13-16(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17-13;/h1-9H,14H2;1H/b15-13-;

> <PUBCHEM_IUPAC_INCHIKEY>
JLSWXDZZMKKRNZ-ZDCVYKBASA-N

> <PUBCHEM_EXACT_MASS>
277.0440463

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
277.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C3=CC=CC=C3SC2=NN.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N\2C3=CC=CC=C3S/C2=N\N.Cl

> <PUBCHEM_CACTVS_TPSA>
66.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.0440463

> <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>
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  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  18  8
17  18  8
2  7  8
2  9  8
3  6  8
3  9  8
6  10  8
6  7  8
7  11  8
8  12  8
8  13  8

$$$$