70453179
  -OEChem-04252402582D

 54 56  0     1  0  0  0  0  0999 V2000
    8.1886    2.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0596    4.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    1.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.2305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1456    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133    4.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7705    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423    1.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    0.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    2.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854    2.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380    1.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102    0.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1095    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    4.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    2.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6059    5.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1845    2.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2522    4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 30  1  0  0  0  0
  4 54  1  0  0  0  0
 12  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  9  8  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  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 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  2  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  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 30  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70453179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzBngQ+xvLJkgCoAzV3VACCgCAxIiAI2aG+bJgIZvLClbOUcAhk1jHI2AecyeCeoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-1-methyl-2-oxo-ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)-<I>N</I>-[(2<I>R</I>)-1-[[2-(1<I>H</I>-indol-3-yl)acetyl]amino]-1-oxopropan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(1H-indol-3-yl)acetyl]amino]-1-oxopropan-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(4-hydroxyphenyl)-N-[(2R)-1-[2-(1H-indol-3-yl)ethanoylamino]-1-oxidanylidene-propan-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-2-[[2-(1H-indol-3-yl)acetyl]amino]-2-keto-1-methyl-ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O4/c1-13(25-22(30)18(23)10-14-6-8-16(27)9-7-14)21(29)26-20(28)11-15-12-24-19-5-3-2-4-17(15)19/h2-9,12-13,18,24,27H,10-11,23H2,1H3,(H,25,30)(H,26,28,29)/t13-,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FUBIWHYJIULGOM-ACJLOTCBSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
408.17975526

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(=O)CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)NC(=O)CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.17975526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  18  8
13  16  8
13  22  8
16  23  8
17  24  8
17  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  27  8
28  30  8
29  30  8
12  5  5
6  16  8
6  18  8
9  8  6

$$$$