Mrv1652303182019222D          

 16 16  0  0  0  0            999 V2000
 9999.939310000.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.224810000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9393 9999.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.6535 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3672 9999.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0829 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7965 9999.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.6535 9998.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.653510000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.367210000.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.653510001.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.839210000.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.171810000.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4267 9999.6379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2517 9999.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.506610000.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012937

> <DATABASE_NAME>
foodb

> <SMILES>
NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

> <INCHI_KEY>
CQOVPNPJLQNMDC-ZETCQYMHSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.2325

> <EXACT_MASS>
226.106590334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.36612322974625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.480241342175954

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.867210570530204

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371243802200665

> <JCHEM_PKA_STRONGEST_BASIC>
9.12598191586239

> <JCHEM_POLAR_SURFACE_AREA>
121.1

> <JCHEM_REFRACTIVITY>
55.56190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-alanyl-L-histidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012937

> <GENERIC_NAME>
Carnosin 44A

$$$$