Mrv0541 02241215162D          

 17 19  0  0  0  0            999 V2000
   -2.2432    1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -0.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.1764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    0.2540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  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  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030310

> <DATABASE_NAME>
chemdb

> <SMILES>
CON1C2=C(CN=C(SC)S2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3

> <INCHI_KEY>
JCYHQSOLTRRNNC-UHFFFAOYSA-N

> <FORMULA>
C12H12N2OS2

> <MOLECULAR_WEIGHT>
264.366

> <EXACT_MASS>
264.039104396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.068162930699785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.310255504333333

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.748604366689847

> <JCHEM_POLAR_SURFACE_AREA>
26.52

> <JCHEM_REFRACTIVITY>
75.05880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sinalbin B

$$$$