9606680
  -OEChem-05102416432D

 34 35  0     0  0  0  0  0  0999 V2000
    8.9282    3.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 28  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9606680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQYCAAADAjB2ASyyYBiAgioAjTzSACSBAAkChAYiBkgbNgIJrKglZGAcQBk2AEI2Ye8yCCOEAAAQAAAAAAgAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2E)-2-[(4-methylsulfanylphenyl)methylene]hydrazino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2E)-2-[[4-(methylthio)phenyl]methylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>E</I>)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(N'E)-N'-[4-(methylthio)benzylidene]hydrazino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O2S/c1-20-14-7-5-11(6-8-14)10-16-17-13-4-2-3-12(9-13)15(18)19/h2-10,17H,1H3,(H,18,19)/b16-10+

> <PUBCHEM_IUPAC_INCHIKEY>
OMFCAHNZXJTJSI-MHWRWJLKSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
286.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
286.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=CC=C(C=C1)C=NNC2=CC=CC(=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=CC=C(C=C1)/C=N/NC2=CC=CC(=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.07759887

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
12  17  8
13  16  8
13  17  8
14  15  8
6  10  8
6  8  8
7  11  8
7  12  8
8  9  8
9  14  8

$$$$