Mrv0541 02241222062D          

 16 17  0  0  0  0            999 V2000
   -0.3510    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    1.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00136

> <DATABASE_NAME>
YMDB

> <SMILES>
O=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
WURBFLDFSFBTLW-UHFFFAOYSA-N

> <FORMULA>
C14H10O2

> <MOLECULAR_WEIGHT>
210.228

> <EXACT_MASS>
210.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.38074607757406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylethane-1,2-dione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.244726528666667

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.553820023452328

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
62.072800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzil

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00136

> <GENERIC_NAME>
benzil

> <SYNONYMS>
1, 2-Diphenylethane-1,2-dione; 1,2-Diphenylethane-1,2-dione; 1,2-Diphenylethanedione; Benzil (1,2-diphenylethan-dion); Benzilone bomide; Benzilonium bromide; Bibenzoyl; Chlorobenzilate; Dibenzoyl; Diphenyl-&alpha;; Diphenyl-alpha,beta-diketone; Diphenylethanedione; Diphenylglyoxal; Ethanedione, diphenyl-; Ethyl 2-hydroxy-2,2-bis(4-chlorophenyl)acetate; Ethyl-4,4'-dichlorobenzilate; Glyoxal, diphenyl-

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