Mrv0541 02241219492D          

 17 18  0  0  0  0            999 V2000
   -0.6596   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -1.8979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    1.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    2.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -0.7429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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>
CHEM027586

> <DATABASE_NAME>
chemdb

> <SMILES>
CON1C=C(CNC(=S)SC)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16)

> <INCHI_KEY>
KFZBENSULWNJKD-UHFFFAOYSA-N

> <FORMULA>
C12H14N2OS2

> <MOLECULAR_WEIGHT>
266.382

> <EXACT_MASS>
266.05475446

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.61041223899401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.986068753333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.490220529279266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.587665149296905

> <JCHEM_POLAR_SURFACE_AREA>
26.19

> <JCHEM_REFRACTIVITY>
78.62950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1-methoxyindol-3-yl)methyl]methylsulfanylcarbothioamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methoxybrassinin

> <CAS>
105748-60-5

$$$$