Mrv0541 02241218302D          

 15 17  0  0  0  0            999 V2000
   -2.2464    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -0.6431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -0.2120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011380

> <DATABASE_NAME>
foodb

> <SMILES>
CSC1=NCC2=C(NC3=C2C=CC=C3)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3

> <INCHI_KEY>
MVMVWNMQGBYIDM-UHFFFAOYSA-N

> <FORMULA>
C11H10N2S2

> <MOLECULAR_WEIGHT>
234.341

> <EXACT_MASS>
234.02853971

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.235437047479714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.6045998263333328

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.102137297251671

> <JCHEM_PKA_STRONGEST_BASIC>
3.019944866484862

> <JCHEM_POLAR_SURFACE_AREA>
28.15

> <JCHEM_REFRACTIVITY>
67.40120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011380

> <GENERIC_NAME>
Cyclobrassinin

$$$$