Mrv1652304062014022D          

 19 19  0  0  0  0            999 V2000
    6.9257   -2.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -4.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -2.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -4.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -4.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760   -2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884   -2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4107   -2.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2548   -3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361   -3.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161   -4.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -4.5316    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064004

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O3S/c1-19-3-2-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
MWAYJIAKVUBKKP-UHFFFAOYSA-N

> <FORMULA>
C11H18N4O3S

> <MOLECULAR_WEIGHT>
286.351

> <EXACT_MASS>
286.109961152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.49365875874145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-3.448163102207922

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.763799889564638

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4880053495331937

> <JCHEM_PKA_STRONGEST_BASIC>
8.425099030189804

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
72.4451

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-4-(methylsulfanyl)butanamido]-3-(3H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064004

> <GENERIC_NAME>
Methionyl-Histidine

$$$$