92105
  -OEChem-05302104192D

 23 23  0     1  0  0  0  0  0999 V2000
    3.4013    2.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -2.2428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   -0.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.0186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634   -0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    1.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -3.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -3.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -3.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  7  5  1  1  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQvmBdMEgCoART3bAAAgC0xEqABUIG4cAiCaBJA2QGUQAAMkAJAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(1-methylimidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(1-methylimidazol-4-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BRMWTNUJHUMWMS-LURJTMIESA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
169.085126602

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
169.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(N=C1)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(N=C1)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.085126602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3  10  8
3  9  8
4  10  8
4  8  8
7  5  5
8  9  8

$$$$
