Mrv1652310301918472D          

 15 15  0  0  0  0            999 V2000
10001.067210000.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.352110000.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.510310000.5149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.0672 9999.4319    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10001.7845 9999.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3500 9999.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0672 9998.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.784510000.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.499610000.2586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
10001.784510001.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.963510000.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.296110000.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5510 9999.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3760 9999.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.630910000.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  1  0  0  0
  1  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 14 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  2  0  0  0  0
M  CHG  2   4   1   9  -1
M  END
> <DATABASE_ID>
BMDB0062216

> <DATABASE_NAME>
bmdb

> <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>
229.299

> <EXACT_MASS>
229.088497429

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.498800549659087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfanide

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-4.047872099397327

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.852522464253925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.884701843879959

> <JCHEM_PKA_STRONGEST_BASIC>
5.311255391075792

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
68.6873

> <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

> <BMDB_ID>
BMDB0062216

> <GENERIC_NAME>
Ergothioneine

$$$$