Mrv0541 05061310332D          

 16 18  0  0  0  0            999 V2000
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031981

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)C(=CN2)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2OS/c1-15-8-2-3-9-10(7-14-11(9)6-8)12-13-4-5-16-12/h2-7,14H,1H3

> <INCHI_KEY>
FGXYYCWDPYDAOS-UHFFFAOYSA-N

> <FORMULA>
C12H10N2OS

> <MOLECULAR_WEIGHT>
230.286

> <EXACT_MASS>
230.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.30746624043687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-3-(1,3-thiazol-2-yl)-1H-indole

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.5978995730000003

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.81898096667011

> <JCHEM_PKA_STRONGEST_BASIC>
2.392093974914759

> <JCHEM_POLAR_SURFACE_AREA>
37.91

> <JCHEM_REFRACTIVITY>
73.9177

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-3-(1,3-thiazol-2-yl)-1H-indole

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-Methoxy-3-(2-thiazolyl)-1H-indole

> <CAS>
135531-87-2

$$$$