Mrv1652306131722022D          

 23 26  0  0  0  0            999 V2000
   -1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    0.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -2.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08975

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08975

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Florantyrone

> <SYNONYMS>
Florantyrone

$$$$