56642957
  -OEChem-04262412042D

 37 38  0     0  0  0  0  0  0999 V2000
    3.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    6.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    8.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    6.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    7.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    4.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    6.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    3.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    8.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    6.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    7.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    9.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 23  1  0  0  0  0
  2 36  1  0  0  0  0
  3 23  2  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAYCAAADAjBngQ8yPJqEgCoAzT3TACShCA1AiAY2CE4bNgIJvrAlZGEcYhm2AHI2ceYyOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2Z)-2-(4-quinolylmethylene)hydrazino]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2Z)-2-(4-quinolinylmethylidene)hydrazinyl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>Z</I>)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[(2Z)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2Z)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(N'Z)-N'-(4-quinolylmethylene)hydrazino]benzoic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O2.ClH/c21-17(22)14-6-2-4-8-16(14)20-19-11-12-9-10-18-15-7-3-1-5-13(12)15;/h1-11,20H,(H,21,22);1H/b19-11-;

> <PUBCHEM_IUPAC_INCHIKEY>
WCBGRMQTJFLNBL-XHFAFUTOSA-N

> <PUBCHEM_EXACT_MASS>
327.0774544

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)C=NNC3=CC=CC=C3C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)/C=N\NC3=CC=CC=C3C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.0774544

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
11  18  8
12  17  8
13  16  8
13  19  8
15  17  8
16  20  8
19  21  8
20  22  8
21  22  8
4  18  8
4  9  8
7  10  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$