Mrv0541 02231218182D          

 16 16  0  0  1  0            999 V2000
   13.1379   -9.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333  -10.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9387  -10.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7606  -11.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8555  -11.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607  -10.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5162  -10.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9315  -11.1838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3108  -11.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5297  -11.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333  -10.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144  -11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7713  -10.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858  -10.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351  -10.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949  -11.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  8  4  1  1  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11695

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
0.3520634108707882

> <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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11695

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Carnosine

> <SYNONYMS>
L-Carnosine

> <PRODUCTS>
Remedient

> <SALTS>
Carnosine Hydrochloride; Carnosine Nitrate

$$$$