Mrv0541 02241223412D          

 15 15  0  0  0  0            999 V2000
   -1.6103   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -2.1881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2064   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    1.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.2711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -1.5277    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1967   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   3  -1  13   1
M  END
> <DATABASE_ID>
CHEM025530

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(C)C(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)

> <INCHI_KEY>
SSISHJJTAXXQAX-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O2S

> <MOLECULAR_WEIGHT>
229.299

> <EXACT_MASS>
229.088497429

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.56933476724945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-4.266046853397856

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.851163887242994

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8737686544662813

> <JCHEM_PKA_STRONGEST_BASIC>
5.065570718584845

> <JCHEM_POLAR_SURFACE_AREA>
68.81

> <JCHEM_REFRACTIVITY>
81.79639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Orgothionenine

$$$$