Mrv1533006081517472D          
 
 14 16  0  0  0  0            999 V2000
   12.3132   -9.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3132   -9.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0271   -8.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993   -8.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0271  -10.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993  -10.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410   -9.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -9.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7410   -9.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -9.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4549   -8.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4549  -10.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771   -9.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771   -9.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007849

> <DATABASE_NAME>
chemdb

> <SMILES>
C1C2=CC=CC=C2OC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2

> <INCHI_KEY>
GJCOSYZMQJWQCA-UHFFFAOYSA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.222

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.23819227339756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-xanthene

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5920812099999995

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.693374259844379

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
55.97800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthan gum

> <JCHEM_VEBER_RULE>
1

> <NAME>
XANTHAN GUM

> <CAS>
11138-66-2

> <SYNONYMS>
Xanthan

$$$$