Mrv1652304062013332D          

 17 17  0  0  0  0            999 V2000
    4.4009   -2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -3.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -3.6663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -3.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063834

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CS)C(=O)NC(CC1=CN=CN1)C(O)=O

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

> <INCHI_KEY>
LVNMAAGSAUGNIC-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O3S

> <MOLECULAR_WEIGHT>
258.297

> <EXACT_MASS>
258.078661024

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.25970706341502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-3.9442156866754843

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.98071759844123

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3487190574897046

> <JCHEM_PKA_STRONGEST_BASIC>
8.09477613730514

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
63.082699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063834

> <GENERIC_NAME>
Cysteinyl-Histidine

$$$$