Mrv0541 02241212262D          

 14 15  0  0  0  0            999 V2000
   -1.7679    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -1.4511    0.0000 S   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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024090

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C(NC=C2N=C=S)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3

> <INCHI_KEY>
DJDFPSQNQFBWJR-UHFFFAOYSA-N

> <FORMULA>
C10H8N2OS

> <MOLECULAR_WEIGHT>
204.248

> <EXACT_MASS>
204.035733578

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.97635410204564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-isothiocyanato-4-methoxy-1H-indole

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.936161770333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.319068107299135

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5790813456142064

> <JCHEM_POLAR_SURFACE_AREA>
37.379999999999995

> <JCHEM_REFRACTIVITY>
60.6706

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isothiocyanato-4-methoxy-1H-indole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Rapalexin A

> <CAS>
929083-72-7

$$$$