46180759
  -OEChem-04252407292D

 55 57  0     0  0  0  0  0  0999 V2000
   10.9133    7.9474    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    4.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    3.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    4.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445    5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323    6.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3255    7.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    3.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266    6.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967    4.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    7.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    6.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 55  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 44  1  0  0  0  0
  6 17  1  0  0  0  0
  6 50  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46180759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgA8CAAADAjDngQ8wJLYAACqAzV3VACCBCQxkgA4mCE4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(hydroxyamino)-N-[3-[1-(4-iodophenyl)triazol-4-yl]phenyl]-8-oxo-octanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-hydroxy-N-[3-[1-(4-iodophenyl)-4-triazolyl]phenyl]octanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-hydroxy-<I>N</I>-[3-[1-(4-iodophenyl)triazol-4-yl]phenyl]octanediamide

> <PUBCHEM_IUPAC_NAME>
N'-hydroxy-N-[3-[1-(4-iodophenyl)triazol-4-yl]phenyl]octanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[1-(4-iodophenyl)-1,2,3-triazol-4-yl]phenyl]-N'-oxidanyl-octanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(hydroxyamino)-N-[3-[1-(4-iodophenyl)triazol-4-yl]phenyl]-8-keto-caprylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24IN5O3/c23-17-10-12-19(13-11-17)28-15-20(25-27-28)16-6-5-7-18(14-16)24-21(29)8-3-1-2-4-9-22(30)26-31/h5-7,10-15,31H,1-4,8-9H2,(H,24,29)(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
OEDQYVKPPIYBLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
533.09239

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24IN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
533.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)NC(=O)CCCCCCC(=O)NO)C2=CN(N=N2)C3=CC=C(C=C3)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)NC(=O)CCCCCCC(=O)NO)C2=CN(N=N2)C3=CC=C(C=C3)I

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.09239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  8
18  21  8
19  20  8
19  23  8
21  24  8
22  25  8
23  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  25  8
7  9  8
8  22  8
8  9  8

$$$$