Mrv1533006041517122D          
 
 15 15  0  0  1  0            999 V2000
    5.7339  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629  -11.9215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8773  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918  -11.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773  -13.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629  -11.0966    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8884  -10.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595  -10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629  -10.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477  -11.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406  -10.9295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281  -11.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802  -12.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948  -11.7318    0.0000 S   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
M2MDB004174

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

> <INCHI_KEY>
SSISHJJTAXXQAX-ZETCQYMHSA-O

> <FORMULA>
C9H16N3O2S

> <MOLECULAR_WEIGHT>
230.31

> <EXACT_MASS>
230.095774361

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.88402941993481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-4-yl)ethyl]trimethylazanium

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-4.266046853397856

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.851163887242994

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8737686544662813

> <JCHEM_PKA_STRONGEST_BASIC>
5.065570718584845

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
70.9593

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-4-yl)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23749

> <GENERIC_NAME>
Thioredoxin

$$$$