7010583
  -OEChem-05302104282D

 36 36  0     1  0  0  0  0  0999 V2000
    5.9331   -0.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -2.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979    1.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    1.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953   -0.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    1.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    0.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0921    0.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2389   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0953    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4043    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -0.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467   -0.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -0.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    0.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393    2.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8897    1.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953   -0.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309    1.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9940    0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  2  0  0  0  0
 10  6  1  1  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
 11  7  1  1  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7010583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCoARX3fAAAgC2xEqABUYG4cAiCaBJA2SGUQAAMlgLQQCC8JwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHOLZZKNEBBHTH-YUMQZZPRSA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
284.11206962

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)CC(C(=O)NC(CCC(=O)O)C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.11206962

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
16  18  8
10  6  5
11  7  5
8  16  8
8  20  8
9  18  8
9  20  8

$$$$
