5486829
  -OEChem-05042414312D

 52 55  0     1  0  0  0  0  0999 V2000
    6.7837   -3.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -2.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    1.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    0.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1743    1.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279    2.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    0.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -2.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796   -1.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    2.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837    1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796   -1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    1.3098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7837   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851    0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1958    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405    0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205    0.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1778    0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    0.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928    0.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7886   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    1.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -0.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4037    2.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9057   -0.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    0.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    4.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    4.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896   -2.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896   -1.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    2.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    2.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3669    2.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 26  2  0  0  0  0
  3 31  1  0  0  0  0
  3 51  1  0  0  0  0
  4 31  2  0  0  0  0
  5 32  1  0  0  0  0
  5 52  1  0  0  0  0
  6 32  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 20  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 23  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 22  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  2  0  0  0  0
 21 28  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 31  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 28 32  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLAAAAwQAAAAAAAAFgB/AAAHgAQCAAADCzBngQx+PLJkgCoA6bybACCgCmnAiAImaGwZNiKIPrAlbGEYQhkkALIySeY2fOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-[2-[2-amino-3-(2-carboxyethyl)-6,7-dioxo-1H-indol-4-yl]-1H-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-[2-[2-amino-3-(2-carboxyethyl)-6,7-dioxo-1H-indol-4-yl]-1H-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-[2-[2-amino-3-(2-carboxyethyl)-6,7-dioxo-1<I>H</I>-indol-4-yl]-1<I>H</I>-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-[2-[2-amino-3-(2-carboxyethyl)-6,7-dioxo-1H-indol-4-yl]-1H-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-[2-[2-azanyl-3-(3-hydroxy-3-oxopropyl)-6,7-bis(oxidanylidene)-1H-indol-4-yl]-1H-indol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-[2-[2-amino-3-(2-carboxyethyl)-6,7-diketo-1H-indol-4-yl]-1H-indol-3-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O6/c23-13(22(31)32)7-11-9-3-1-2-4-14(9)25-18(11)12-8-15(27)20(30)19-17(12)10(21(24)26-19)5-6-16(28)29/h1-4,8,13,25-26H,5-7,23-24H2,(H,28,29)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
XUQUDEQWGUKCGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
436.13828437

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
436.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(N2)C3=CC(=O)C(=O)C4=C3C(=C(N4)N)CCC(=O)O)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(N2)C3=CC(=O)C(=O)C4=C3C(=C(N4)N)CCC(=O)O)CC(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.13828437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
23  10  3
11  12  8
12  16  8
13  15  8
13  18  8
15  20  8
16  19  8
16  25  8
19  27  8
25  29  8
27  30  8
29  30  8
7  11  8
7  19  8
8  18  8
8  20  8

$$$$