Mrv1652301121721412D          

 17 16  0  0  1  0            999 V2000
   -2.2606    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -0.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -0.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    0.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0780   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    0.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    0.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002049

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3.ClH/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);1H/t7-;/m0./s1

> <INCHI_KEY>
HIXYEIRACBUSON-FJXQXJEOSA-N

> <FORMULA>
C9H15ClN4O3

> <MOLECULAR_WEIGHT>
262.69

> <EXACT_MASS>
262.0832681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.37358909947887

> <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 hydrochloride

> <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>
3.371243802200667

> <JCHEM_PKA_STRONGEST_BASIC>
9.125981915862392

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000001

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002049

> <NAME>
Carnosine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11695

> <DRUG_NAME>
Carnosine

> <CAS_NUMBER>
5852-99-3

> <UNII>
5II09M0I3L

$$$$