71489533
  -OEChem-05072408182D

 64 66  0     1  0  0  0  0  0999 V2000
    7.2566    0.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9315   -4.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    4.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.6835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.9619    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2781    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065   -2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743   -3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2852   -4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2637   -3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350    1.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    2.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    0.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895    3.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    3.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553   -2.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -2.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2092    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8024    3.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289   -1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    4.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    4.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -1.7084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497    4.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810   -2.9141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926   -4.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5382   -4.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  1  0  0  0  0
  2 61  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  2  0  0  0  0
  5 34  1  0  0  0  0
  5 64  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 42  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 25  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71489533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzBngQ8zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKZvLCkbOUcAhk1hHY2AeY2eCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2-[[2-[[3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-amino-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N4O5/c26-13-3-6-21(25(33)34)29-24(32)22(14-17-15-27-20-5-2-1-4-19(17)20)28-23(31)12-9-16-7-10-18(30)11-8-16/h1-2,4-5,7-8,10-11,15,21-22,27,30H,3,6,9,12-14,26H2,(H,28,31)(H,29,32)(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
XYIFYFXAOUJKEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.2

> <PUBCHEM_EXACT_MASS>
466.22162007

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN)C(=O)O)NC(=O)CCC3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN)C(=O)O)NC(=O)CCC3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.22162007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  11  3
12  15  8
12  18  8
13  16  3
15  17  8
15  21  8
17  25  8
21  27  8
25  28  8
27  28  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
8  17  8
8  18  8

$$$$