46881213
  -OEChem-05102418022D

 57 59  0     0  0  0  0  0  0999 V2000
    7.1962   -1.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    4.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    3.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    4.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133    7.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445    5.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    6.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323    5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310    6.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3255    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    3.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967    4.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266    6.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    5.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    7.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611    8.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299    7.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 55  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 44  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  9 31  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  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>
46881213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAcCAAADAjBngQ8wJLYAACqAzV3VACCBCQxkgA4mCE4dJgIYPLAkZGUIAhglADIyAcYiICOAACAQAAAAAAAAQCAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[1-(4-aminophenyl)-4-triazolyl]phenyl]-N'-hydroxyoctanediamide

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

> <PUBCHEM_IUPAC_NAME>
N-[3-[1-(4-aminophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N6O3/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,1-4,8-9,23H2,(H,24,29)(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRAKMWBAXYBNOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
422.20663871

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

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

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

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.20663871

> <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
5  25  8
5  8  8
7  22  8
7  8  8

$$$$