Mrv0541 02241208332D          

 16 18  0  0  0  0            999 V2000
   -1.7324   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -2.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    0.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    1.4851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.0000    0.0000 S   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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011345

> <DATABASE_NAME>
foodb

> <SMILES>
CSC1=NCC2(S1)C(=O)NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14)

> <INCHI_KEY>
FUHQSEOSBHASCH-UHFFFAOYSA-N

> <FORMULA>
C11H10N2OS2

> <MOLECULAR_WEIGHT>
250.34

> <EXACT_MASS>
250.023454332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.265382716269187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.756003960666667

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.53392071518364

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.645687658516614

> <JCHEM_PKA_STRONGEST_BASIC>
3.0353252510691675

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
69.3867

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-(methylsulfanyl)-1H,3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011345

> <GENERIC_NAME>
Spirobrassinin

$$$$