4479264
  -OEChem-05231307022D

 41 42  0     0  0  0  0  0  0999 V2000
    2.0000   -6.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 26  2  0  0  0  0
  6 19  2  0  0  0  0
  7 27  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 34  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4479264

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABgEwAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgRwAAABrAiDmAAzwILAAACMAiVSUACCAAAlAg0IiAEAZOiIIDLAlZGEIQhokQJIy7cYiACOAACAAAAAgAAAAQAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2-bromo-3,5-diiodo-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-[[acetamido(sulfanylidene)methyl]amino]anilino]-sulfanylidenemethyl]-2-bromo-3,5-diiodobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2-bromo-3,5-diiodobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-N-[[4-(ethanoylcarbamothioylamino)phenyl]carbamothioyl]-3,5-bis(iodanyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[4-(acetylthiocarbamoylamino)phenyl]thiocarbamoyl]-2-bromo-3,5-diiodo-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13BrI2N4O2S2/c1-8(25)21-16(27)22-10-2-4-11(5-3-10)23-17(28)24-15(26)12-6-9(19)7-13(20)14(12)18/h2-7H,1H3,(H2,21,22,25,27)(H2,23,24,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
QCXMYAAVAYTJIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
701.775276

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13BrI2N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
703.15366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(=S)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC(=C2Br)I)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(=S)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC(=C2Br)I)I

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
701.775276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
25

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
13  16  8
13  17  8
14  16  8
15  17  8
18  21  8
18  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$