Mrv1652309272007392D          

 11 11  0  0  0  0            999 V2000
 9999.978410000.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6930 9999.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.409010000.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1251 9999.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.409010001.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6930 9998.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.590810000.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9234 9999.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1783 9999.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0033 9999.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2582 9999.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 10 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00369

> <DATABASE_NAME>
YMDB

> <SMILES>
N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
HNDVDQJCIGZPNO-YFKPBYRVSA-N

> <FORMULA>
C6H9N3O2

> <MOLECULAR_WEIGHT>
155.1546

> <EXACT_MASS>
155.069476547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.670259477862192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.6160224799542067

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941172308417478

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8499726767043656

> <JCHEM_PKA_STRONGEST_BASIC>
9.437137464922305

> <JCHEM_POLAR_SURFACE_AREA>
92.0

> <JCHEM_REFRACTIVITY>
38.059

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00369

> <GENERIC_NAME>
L-Histidine

> <SYNONYMS>
(S)-1H-Imidazole-4-alanine; (S)-2-Amino-3-(4-imidazolyl)propionsaeure; (S)-4-(2-Amino-2-carboxyethyl)imidazole; (S)-a-Amino-1H-imidazole-4-propanoate; (S)-a-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propanoate; (S)-alpha-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propionate; (S)-alpha-Amino-1H-imidazole-4-propionic acid; (S)-Histidine; (S)1H-Imidazole-4-alanine; 3-(1H-imidazol-4-yl)-L-Alanine; amino-1H-imidazole-4-propanoate; amino-1H-imidazole-4-propanoic acid; amino-4-imidazoleproprionate; amino-4-imidazoleproprionic acid; Glyoxaline-5-alanine; His; Histidine; L-(-)-Histidine

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