6719
  -OEChem-10061700203D

 42 45  0     0  0  0  0  0  0999 V2000
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   -1.5961    1.3113   -1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.2215    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -0.5324   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.1210   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.0157    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    0.5251   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -1.2535    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.4497   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -0.5875    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.3372    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -1.1691   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256    1.2370   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -0.8826    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    2.5248   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -1.4542   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    1.2127    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -2.0157    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.9550   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434   -0.0949    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    3.6384   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.6370   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    2.3264    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -3.1982    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    3.5393    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -3.5088   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.2591   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.2818   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    2.0442   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -1.6914    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    2.6129   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -0.7808   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    0.2932    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.7980    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184    1.5517   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -0.2943    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    4.5831   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -2.8788   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7134   -3.8757    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    4.4068    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -4.4292   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
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  5 28  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 13  2  0  0  0  0
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 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H

> <INCHI_KEY>
JYGLAHSAISAEAL-UHFFFAOYSA-N

> <FORMULA>
C23H16O3

> <MOLECULAR_WEIGHT>
340.378

> <EXACT_MASS>
340.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.38608002366784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2-diphenylacetyl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.779549484333334

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.573269210403119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.177300740961242

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4107114529258755

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
99.79819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
didion

> <JCHEM_VEBER_RULE>
0

$$$$