24881329
  -OEChem-04252410162D

 62 64  0     1  0  0  0  0  0999 V2000
   10.7127    7.6789    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    6.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -8.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    4.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    4.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    6.2699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    5.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    7.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    3.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    6.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    7.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    8.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115    8.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -4.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -3.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -4.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -3.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -6.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -5.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -5.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -6.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2959    6.8363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855    4.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    5.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    3.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    8.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    6.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648    9.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    9.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 58  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 62  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  2  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 30  2  0  0  0  0
 20 31  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24881329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgBcCAABrBzhngY8wJLYAgCqAzV3VACCBAQxkgQ42CE4fLgKdrLAkZGUcAhk1AHY2heYyKCOCAAAEAAAAAAQAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[1-[2-(3-bromophenyl)-2-hydroxy-ethyl]triazol-4-yl]phenyl]-8-(hydroxyamino)-8-oxo-octanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-[2-(3-bromophenyl)-2-hydroxyethyl]-4-triazolyl]phenyl]-N'-hydroxyoctanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[1-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-<I>N</I>&apos;-hydroxyoctanediamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[1-[2-(3-bromophenyl)-2-hydroxyethyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[1-[2-(3-bromophenyl)-2-hydroxy-ethyl]triazol-4-yl]phenyl]-8-(hydroxyamino)-8-keto-caprylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28BrN5O4/c25-19-7-5-6-18(14-19)22(31)16-30-15-21(27-29-30)17-10-12-20(13-11-17)26-23(32)8-3-1-2-4-9-24(33)28-34/h5-7,10-15,22,31,34H,1-4,8-9,16H2,(H,26,32)(H,28,33)

> <PUBCHEM_IUPAC_INCHIKEY>
KYKYBDPQRYYVLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
529.13247

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28BrN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
530.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)Br)C(CN2C=C(N=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)Br)C(CN2C=C(N=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.13247

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  2  3
20  30  8
20  31  8
22  26  8
22  27  8
23  25  8
24  28  8
24  29  8
26  28  8
27  29  8
30  32  8
31  33  8
32  34  8
33  34  8
6  25  8
6  8  8
8  9  8
9  23  8

$$$$