439224
  -OEChem-05302104222D

 30 30  0     1  0  0  0  0  0999 V2000
    6.2650    1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    0.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -1.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034    0.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -0.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5434   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   -0.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390    0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021   -0.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -0.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  8  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCoARX3fAAAgC2xEqABUYG4cAiCaBpA2SGUQAAMlgLQQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(3-aminopropanoylamino)-3-(1<I>H</I>-imidazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(3-azanylpropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CQOVPNPJLQNMDC-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
226.10659032

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
226.23

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

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.10659032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  14  8
8  4  6
5  10  8
5  16  8
6  14  8
6  16  8

$$$$
