92105
  -OEChem-02070814292D

 23 23  0     1  0  0  0  0  0999 V2000
    3.6711    2.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.2428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.0186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3090   -0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    0.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    1.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -3.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -3.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    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  6  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_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
92105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/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/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
-2.8

> <PUBCHEM_EXACT_MASS>
169.085127

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
169.18114

> <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>
169.085127

> <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_SUBSTANCE_ID>
24885268

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
67520_FLUKA

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Methyl-L-histidine
3-(1-Methylimidazol-4-yl)-L-alanine
3-Methyl-L-histidine (archaic)
67520_FLUKA
Ntau-Methyl-L-histidine

> <PUBCHEM_XREF_EXT_ID>
67520_FLUKA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/FLUKA/67520?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_CID_ASSOCIATIONS>
92105  1

> <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  9  8
4  10  8
4  8  8
7  5  6
8  9  8

$$$$