Mrv0541 02241217572D          

 17 18  0  0  0  0            999 V2000
   -2.2798   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -1.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    0.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -0.3199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031986

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)

> <INCHI_KEY>
BHXCFNZULGNWRA-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O2S

> <MOLECULAR_WEIGHT>
250.317

> <EXACT_MASS>
250.077598392

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.607879287071274

> <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)formamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.0961991689999993

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.753801349894488

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5876671699718425

> <JCHEM_POLAR_SURFACE_AREA>
43.26

> <JCHEM_REFRACTIVITY>
70.6386

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methoxybrassitin

> <CAS>
113900-63-3

$$$$