10617
  -OEChem-10061700083D

 37 40  0     0  0  0  0  0  0999 V2000
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   -7.2263    1.1037    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    2.3023   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3804   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.0776    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.9805    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.0016   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.3170   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    1.0675   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.0392    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -2.5222   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    2.3603    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.2584    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -1.7830   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -2.4835    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    2.4731    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    0.2674   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    3.1037    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -1.1403   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.2628    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    0.0685    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756   -0.1094   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    1.2247   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    0.9213    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8407   -2.8665   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -3.4292   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    3.0826    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    0.7267   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    4.1900    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -1.7409   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    0.6220    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5039   -0.6735    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6722    1.9775    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
  2 37  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
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  9 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08975

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC(=O)C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)

> <INCHI_KEY>
QOBAOSCOLAGPKI-UHFFFAOYSA-N

> <FORMULA>
C20H14O3

> <MOLECULAR_WEIGHT>
302.329

> <EXACT_MASS>
302.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.115857873118046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(fluoranthen-8-yl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.666437746333333

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.82733752822315

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.60868740085285

> <JCHEM_PKA_STRONGEST_BASIC>
-7.460194306056517

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
88.01869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
florantyrone

> <JCHEM_VEBER_RULE>
0

$$$$