69503487
  -OEChem-04232419002D

 65 66  0     1  0  0  0  0  0999 V2000
    5.7935    4.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    5.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    7.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    7.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   15.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    9.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   15.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    2.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506    5.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   13.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    3.5815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    5.6887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8150    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827    5.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    6.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    6.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   13.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   14.4497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8492   12.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   12.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   12.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   15.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   11.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   11.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   10.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    3.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    3.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    2.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    5.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    5.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    6.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    6.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    6.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572    5.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    4.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   14.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   13.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   14.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   12.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   12.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   14.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   13.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   11.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   11.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645    7.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   16.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    9.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 26  1  0  0  0  0
  3 63  1  0  0  0  0
  4 26  2  0  0  0  0
  5 32  1  0  0  0  0
  5 64  1  0  0  0  0
  6 35  1  0  0  0  0
  6 65  1  0  0  0  0
  7 32  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
 14  9  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 21 10  1  1  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 28 11  1  1  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 32  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 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 33 35  2  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69503487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADDzhngY+zvLJlgCoAzT3TACCgCAxIiAI2aG+bJgKJvbCkZOHcAhl8BHI2AeY2fKOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-butanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropoxy]butanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>)-2-amino-3-[(2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoyl]oxybutanoic acid;(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-azanyl-3-[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]oxy-butanoic acid;(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-amino-3-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-butyric acid;(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N3O4.C9H11NO3/c1-8(13(17)14(19)20)22-15(21)11(16)6-9-7-18-12-5-3-2-4-10(9)12;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h2-5,7-8,11,13,18H,6,16-17H2,1H3,(H,19,20);1-4,8,11H,5,10H2,(H,12,13)/t8-,11+,13+;8-/m10/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZIXIKJJJEJVFPK-MLPXQETMSA-N

> <PUBCHEM_EXACT_MASS>
486.21144931

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
486.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)N)OC(=O)C(CC1=CNC2=CC=CC=C21)N.C1=CC(=CC=C1CC(C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C(=O)O)N)OC(=O)[C@H](CC1=CNC2=CC=CC=C21)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
215

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.21144931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  6
21  10  5
28  11  5
13  15  8
13  17  8
15  16  8
15  20  8
16  22  8
20  24  8
22  25  8
24  25  8
29  30  8
29  31  8
30  33  8
31  34  8
33  35  8
34  35  8
8  16  8
8  17  8
14  9  5

$$$$