3547891
  -OEChem-05201309452D

 44 46  0     0  0  0  0  0  0999 V2000
   13.2583   -1.2673    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4601   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4601    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  2  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  2  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  8 43  1  0  0  0  0
  9 29  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3547891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABEEAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgZYAAABrAahmCIxBsLiBACMAiFSEAKCCAAkJQ8eqAFGDuiOJjKFtx+HOSj00RMIq5eYyLCOpAABEAAQhABIAAIgACEIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[[2-[(1-bromo-2-naphthyl)oxy]acetyl]amino]carbamothioyl]-4-chloro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[2-[(1-bromo-2-naphthalenyl)oxy]-1-oxoethyl]hydrazo]-sulfanylidenemethyl]-4-chlorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(1-bromanylnaphthalen-2-yl)oxyethanoylamino]carbamothioyl]-4-chloranyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[[2-(1-bromo-2-naphthoxy)acetyl]amino]thiocarbamoyl]-4-chloro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15BrClN3O3S/c21-18-15-4-2-1-3-12(15)7-10-16(18)28-11-17(26)24-25-20(29)23-19(27)13-5-8-14(22)9-6-13/h1-10H,11H2,(H,24,26)(H2,23,25,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FXDWESAXEWORPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
490.970602

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15BrClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
492.7734

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=C2Br)OCC(=O)NNC(=S)NC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC(=C2Br)OCC(=O)NNC(=S)NC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.970602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
10  15  8
11  14  8
11  17  8
12  13  8
13  16  8
14  16  8
15  18  8
17  19  8
18  19  8
22  23  8
22  24  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$