24881333
  -OEChem-04192411192D

 62 64  0     1  0  0  0  0  0999 V2000
    2.0000    6.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    6.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4897   -5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2217   -6.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    5.3223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    0.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    6.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    6.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2217   -5.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237   -2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4897   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4897   -3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557   -4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    5.6824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7576    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    4.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    5.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557   -5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    5.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    6.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    5.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    4.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    4.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0131   -2.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116   -2.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003   -2.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7017   -2.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2343   -1.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357   -0.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791   -3.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776   -4.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5456   -1.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9663   -4.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   -3.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    4.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    4.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    6.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    0.4245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    3.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    3.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903    5.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    6.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    7.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    3.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7587   -5.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    4.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7587   -7.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 58  1  0  0  0  0
  3 19  2  0  0  0  0
  4 24  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 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  2  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 60  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
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 13 15  1  0  0  0  0
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 15 43  1  0  0  0  0
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 18 22  1  0  0  0  0
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 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
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M  END
> <PUBCHEM_COMPOUND_CID>
24881333

> <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>
AAADceB7uAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgBcCAABrBzhngY8wJLYAgCqAzV3VACCBAQhkgQ42CE4fLgKdrLAkZGUcAhk1AHY2heYyKCOCAAAEAAAAAAQAAAgAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[3-[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)16-30-21(15-26-29-30)17-10-12-20(13-11-17)27-23(32)8-3-1-2-4-9-24(33)28-34/h5-7,10-15,22,31,34H,1-4,8-9,16H2,(H,27,32)(H,28,33)

> <PUBCHEM_IUPAC_INCHIKEY>
CXCJVOTTZRAIPS-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(=CN=N2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)Br)C(CN2C(=CN=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>
18  2  3
20  29  8
21  25  8
21  26  8
22  30  8
22  31  8
23  27  8
23  28  8
25  27  8
26  28  8
30  32  8
31  33  8
32  34  8
33  34  8
6  20  8
6  8  8
8  9  8
9  29  8

$$$$