65057
  -OEChem-10051722413D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.0283   -3.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -0.6438    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -1.8879   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.0536   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.0695    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.3350   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.8628   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.8693    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.9145    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.9057   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -0.3003    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992    1.1054    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    1.0872   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    1.9826   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    1.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -1.9469   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.9548    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    2.9956    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.9859   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -0.9130    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.9372    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871    1.5565    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    1.5301   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HCIBTBXNLVOFER-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
O=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
HCIBTBXNLVOFER-UHFFFAOYSA-N

> <FORMULA>
C15H10O

> <MOLECULAR_WEIGHT>
206.244

> <EXACT_MASS>
206.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.74212304406331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylcycloprop-2-en-1-one

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.848232496333333

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.29596596562743

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
64.41860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylcyclopropenone

> <JCHEM_VEBER_RULE>
1

$$$$