132519
  -OEChem-10101305022D

 56 57  0     1  0  0  0  0  0999 V2000
    4.6318    0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    3.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    3.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8994    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.5954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2531    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    2.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    2.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027    3.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    3.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    3.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    0.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    4.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3164    2.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    3.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    4.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064   -0.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    3.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957   -2.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -1.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    3.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 56  1  0  0  0  0
 12  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  7 49  1  0  0  0  0
  8 21  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  0  0  0  0
 13 21  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 39  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAUCAAADSjBngQ+wPLZkACoAzV3VACCgCAxAiAo2aG4ZJgIYPLAkbGUIAhglgDIyAcdicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-N-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide

> <PUBCHEM_IUPAC_NAME>
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-2-(2-methylpropyl)-N'-oxidanyl-butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[2-(hydroxyamino)-2-keto-ethyl]-N-[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]-4-methyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NITYDPDXAAFEIT-DYVFJYSZSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
388.211055

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.46072

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.211055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  19  8
16  23  8
19  22  8
19  24  8
22  25  8
24  26  8
25  27  8
26  27  8
12  5  6
6  22  8
6  23  8
9  10  5

$$$$