7020094
  -OEChem-05302104282D

 33 33  0     1  0  0  0  0  0999 V2000
    5.6412   -0.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -0.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034    0.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    0.3537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5434   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.4048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8492    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3899    0.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -0.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344   -0.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -0.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -1.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    1.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978    1.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -1.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390    1.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021   -0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  2  0  0  0  0
 12  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
 10  7  1  1  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7020094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCoARX3fAAAgC2xEqABUYG4cAiCaBpA2SGUQAAOlgLQQCBfAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MDCTVRUPVLZSPG-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
-4.4

> <PUBCHEM_EXACT_MASS>
270.09641956

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
270.24

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

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

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.09641956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  17  8
12  6  5
10  7  5
8  14  8
8  19  8
9  17  8
9  19  8

$$$$
