71557701
  -OEChem-05102422002D

 57 60  0     1  0  0  0  0  0999 V2000
    7.4511    0.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190   -0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    0.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -1.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -3.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.3812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046    2.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -0.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1834   -1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    1.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4476    2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726   -0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -3.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083   -1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761   -2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -0.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    2.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    2.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    0.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   -2.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -2.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -4.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -1.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -4.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -2.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0113    2.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905    3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   -2.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   -2.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9376   -1.8658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  2  0  0  0  0
  3 27  2  0  0  0  0
 11  4  1  1  0  0  0
  4 15  1  0  0  0  0
  4 39  1  0  0  0  0
  9  5  1  1  0  0  0
  5 27  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 44  1  0  0  0  0
  8 22  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  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 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 19 26  2  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 23 28  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  1  0  0  0  0
 24 46  1  0  0  0  0
 25 30  1  0  0  0  0
 25 47  1  0  0  0  0
 26 31  1  0  0  0  0
 26 48  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71557701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHgAQAAAADCjBngQ+wPLJkACoAzV3VACCgCAxAiAI2aG4ZJgIYPLAkbGUIAhglgDIyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N5O3/c1-14(30)28-22(11-16-13-27-20-9-5-3-7-18(16)20)24(32)29-21(23(25)31)10-15-12-26-19-8-4-2-6-17(15)19/h2-9,12-13,21-22,26-27H,10-11H2,1H3,(H2,25,31)(H,28,30)(H,29,32)/t21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLRQZUZRPYRJIG-VXKWHMMOSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
431.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.19573968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  16  8
13  20  8
14  17  8
14  21  8
16  18  8
16  23  8
17  19  8
17  24  8
18  25  8
19  26  8
23  28  8
24  29  8
25  30  8
26  31  8
28  30  8
29  31  8
11  4  5
9  5  5
6  18  8
6  20  8
7  19  8
7  21  8

$$$$