6918837
  -OEChem-08092309012D

 49 51  0     0  0  0  0  0  0999 V2000
    9.1206    4.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7669    4.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    4.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -2.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -2.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -3.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -1.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -0.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598   -0.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    0.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631    1.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    2.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8918    2.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1810    3.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6843    5.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2  5  1  0  0  0  0
  2 49  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 26  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAUCAAADAjBngQywPLZkACoAyVyVACCgCAhAiAomaA4ZNgIIOLAkZGEIAhgkADIyYcQgMAOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enehydroxamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-hydroxy-3-[4-[[2-(2-methyl-1<I>H</I>-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-oxidanyl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enehydroxamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+

> <PUBCHEM_IUPAC_INCHIKEY>
FPOHNWQLNRZRFC-ZHACJKMWSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
349.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  14  8
12  16  8
14  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
3  10  8
3  9  8
6  8  8
6  9  8
8  10  8
8  12  8

$$$$
