Mrv1652304062013472D          

 17 17  0  0  0  0            999 V2000
 9998.881210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5957 9999.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.309510000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0235 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.741710000.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.4557 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.169810000.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4557 9998.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.741710000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.455710001.2578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.309510000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5957 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.496110000.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8287 9999.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0836 9998.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9086 9998.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1635 9999.6163    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 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 16 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB111911

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1

> <INCHI_KEY>
MAJYPBAJPNUFPV-BQBZGAKWSA-N

> <FORMULA>
C9H14N4O3S

> <MOLECULAR_WEIGHT>
258.3

> <EXACT_MASS>
258.078661501

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.138791599546188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-3.705969624785507

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.05130067271193

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3501974081693544

> <JCHEM_PKA_STRONGEST_BASIC>
7.835878195359198

> <JCHEM_POLAR_SURFACE_AREA>
121.1

> <JCHEM_REFRACTIVITY>
62.516999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111911

> <GENERIC_NAME>
Histidylcysteine

$$$$