44601849
  -OEChem-04252404322D

 48 50  0     0  0  0  0  0  0999 V2000
   10.6603   -1.8450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 29  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 30  1  0  0  0  0
  4 48  1  0  0  0  0
  5 30  2  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 29  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 14 21  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44601849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgRYCAABrAzhmAYxzoLiBgCsAjTzSACSCAAlIg0MiAEmbPiMJrLEtZuGeSj02BNI+7e8yCCOAAAAUAAIAAAAAACgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methyleneamino]carbamothioylamino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-sulfanylidenemethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[(<I>E</I>)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]carbamothioylamino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]carbamothioylamino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]carbamothioylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(E)-[2-(3-bromobenzyl)oxybenzylidene]amino]thiocarbamoylamino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18BrN3O3S/c23-18-8-3-5-15(11-18)14-29-20-10-2-1-6-17(20)13-24-26-22(30)25-19-9-4-7-16(12-19)21(27)28/h1-13H,14H2,(H,27,28)(H2,25,26,30)/b24-13+

> <PUBCHEM_IUPAC_INCHIKEY>
FKZZCKMJBLONSL-ZMOGYAJESA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
483.02523

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18BrN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
484.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=NNC(=S)NC2=CC=CC(=C2)C(=O)O)OCC3=CC(=CC=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)/C=N/NC(=S)NC2=CC=CC(=C2)C(=O)O)OCC3=CC(=CC=C3)Br

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.02523

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  8
10  14  8
11  12  8
11  15  8
12  16  8
13  20  8
14  21  8
15  18  8
16  19  8
17  22  8
17  26  8
18  19  8
20  25  8
21  25  8
22  24  8
24  27  8
26  28  8
27  28  8

$$$$