64969
  -OEChem-05302104182D

 23 23  0     1  0  0  0  0  0999 V2000
    2.5896    0.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -0.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.2774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9781   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    0.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -0.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871   -2.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071   -1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814    1.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4460    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  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  1  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  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 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64969

> <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-(3-methylimidazol-4-yl)propanoic acid

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
JDHILDINMRGULE-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=NC=C1CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC=C1C[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  8  8
7  4  5
5  10  8
5  9  8
8  9  8

$$$$
