112072
  -OEChem-05302104202D

 33 33  0     1  0  0  0  0  0999 V2000
    6.2650    1.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    1.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -1.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034    0.4380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -0.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5434   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   -0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548   -1.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344   -1.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -1.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390    0.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021   -0.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   -2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -2.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234   -2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -0.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  8  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
112072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQvmBfMEgCoARX3fAAAgC0xEqABUIG4cAiCaBpA2SGUQAAMlgLQQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(3-amino-1-oxopropyl)amino]-3-(3-methyl-4-imidazolyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYYIAHXIVFADCU-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
-4

> <PUBCHEM_EXACT_MASS>
240.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
240.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC=C1CC(C(=O)O)NC(=O)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
8  4  6
5  10  8
5  15  8
6  13  8
6  15  8

$$$$
