Mrv1572004191602212D          

 21 23  0  0  0  0            999 V2000
    4.9039    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959    3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0631    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4559    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6686    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    1.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008361

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOC(=O)C1(O)C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3

> <INCHI_KEY>
PSGPXWYGJGGEEG-UHFFFAOYSA-N

> <FORMULA>
C18H18O3

> <MOLECULAR_WEIGHT>
282.339

> <EXACT_MASS>
282.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.5154083086735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 9-hydroxy-9H-fluorene-9-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.701319704666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.159218528962894

> <JCHEM_PKA_STRONGEST_BASIC>
-4.478757815431629

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
81.203

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurenol-butyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flurenol-butyl ester

> <CAS>
151456

$$$$