4481934
  -OEChem-06191304262D

 44 45  0     0  0  0  0  0  0999 V2000
    3.7320   -6.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 26  2  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  2  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  8 26  1  0  0  0  0
  8 44  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4481934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgRYAAABrAShmAIzBoLiBACMAiFSEAKCCAAkIA8eqAFGDOiOJjKEtR+HOSj00RMIq5eYyBCOQBABAAAAgACAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[[2-(4-bromo-3-methyl-phenoxy)acetyl]amino]carbamothioyl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[2-(4-bromo-3-methylphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]-4-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(4-bromanyl-3-methyl-phenoxy)ethanoylamino]carbamothioyl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[[2-(4-bromo-3-methyl-phenoxy)acetyl]amino]thiocarbamoyl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18BrN3O3S/c1-11-3-5-13(6-4-11)17(24)20-18(26)22-21-16(23)10-25-14-7-8-15(19)12(2)9-14/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QJCOOIFPBBADRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
435.025225

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18BrN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.32282

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)COC2=CC(=C(C=C2)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)COC2=CC(=C(C=C2)Br)C

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.025225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
55

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  19  8
11  14  8
11  15  8
12  16  8
12  17  8
14  16  8
15  17  8
18  20  8
19  20  8
9  13  8
9  18  8

$$$$