Mrv0541 02241208532D          

 17 18  0  0  0  0            999 V2000
   -1.5780   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    1.3255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    0.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    1.5965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -2.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031983

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC(=S)NCC1(O)C(=O)NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)

> <INCHI_KEY>
DXLDPLVGKCAHPY-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2S2

> <MOLECULAR_WEIGHT>
268.355

> <EXACT_MASS>
268.034019018

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.125562145349427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.7185026793333338

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.395969186048633

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.502335224850136

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315764748461464

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
74.19159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Dioxibrassinin

> <CAS>
133761-64-5

$$$$