9610250
  -OEChem-06191323212D

 51 54  0     0  0  0  0  0  0999 V2000
    3.7320   -4.5173    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    1.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    4.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 43  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  2  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9610250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEEAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgJYAAABrAbBmCQwDsBiBACoAjHzGAASCAAkJQQaiAEmCvgMJrKFtxuCOyCk2BEIr5eYyOCOgBACEAAZAAAAIAQgADIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-bromo-2-[(E)-[[2-(1-naphthyl)acetyl]hydrazono]methyl]phenyl] 2-chlorobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chlorobenzoic acid [4-bromo-2-[(E)-[[2-(1-naphthalenyl)-1-oxoethyl]hydrazinylidene]methyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME>
[4-bromo-2-[(E)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-bromanyl-2-[(E)-(2-naphthalen-1-ylethanoylhydrazinylidene)methyl]phenyl] 2-chloranylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chlorobenzoic acid [4-bromo-2-[(E)-[[2-(1-naphthyl)acetyl]hydrazono]methyl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H18BrClN2O3/c27-20-12-13-24(33-26(32)22-10-3-4-11-23(22)28)19(14-20)16-29-30-25(31)15-18-8-5-7-17-6-1-2-9-21(17)18/h1-14,16H,15H2,(H,30,31)/b29-16+

> <PUBCHEM_IUPAC_INCHIKEY>
ZZDLJRDUDXVJDK-MUFRIFMGSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
520.018932

> <PUBCHEM_MOLECULAR_FORMULA>
C26H18BrClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
521.78972

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2CC(=O)NN=CC3=C(C=CC(=C3)Br)OC(=O)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2CC(=O)N/N=C/C3=C(C=CC(=C3)Br)OC(=O)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.018932

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
12  16  8
13  17  8
14  16  8
15  18  8
17  18  8
20  21  8
20  23  8
21  24  8
23  25  8
24  26  8
25  26  8
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  10  8
8  13  8
8  9  8
9  12  8

$$$$