Mrv2104 03072313382D          

 15 15  0  0  1  0            999 V2000
   -2.8348    1.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -0.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.9850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9412   -0.3739    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0149    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.1358    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
M  CHG  2   9   1  15  -1
M  END
> <DATABASE_ID>
PHUB002396

> <DATABASE_NAME>
phytohub

> <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)/t7-/m0/s1

> <INCHI_KEY>
SSISHJJTAXXQAX-ZETCQYMHSA-N

> <FORMULA>
C9H15N3O2S

> <MOLECULAR_WEIGHT>
229.3

> <EXACT_MASS>
229.088497909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007760599702237858

> <JCHEM_AVERAGE_POLARIZABILITY>
23.45377825134843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-4.026533599805079

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.987828655884677

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.489266415614524

> <JCHEM_POLAR_SURFACE_AREA>
64.19

> <JCHEM_REFRACTIVITY>
84.8711

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergothioneine

> <JCHEM_VEBER_RULE>
0

$$$$