Mrv0541 05061307422D          

 18 20  0  0  0  0            999 V2000
    2.9097    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970    3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    2.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    1.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    4.0133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    4.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    2.6161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    3.2402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16  1  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028360

> <DATABASE_NAME>
chemdb

> <SMILES>
CON1C(=O)C2(CN=C(SC)S2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S2/c1-16-14-9-6-4-3-5-8(9)12(10(14)15)7-13-11(17-2)18-12/h3-6H,7H2,1-2H3

> <INCHI_KEY>
HXTLALYTXJCGLD-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2S2

> <MOLECULAR_WEIGHT>
280.366

> <EXACT_MASS>
280.034019018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.287137223576313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.7711729590000003

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.558019488731727

> <JCHEM_PKA_STRONGEST_BASIC>
2.9372813809275637

> <JCHEM_POLAR_SURFACE_AREA>
41.900000000000006

> <JCHEM_REFRACTIVITY>
73.8528

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-5'-(methylsulfanyl)-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Methoxyspirobrassinin

> <CAS>
156499-63-7

$$$$