SWF
  Mrv0541 02231216152D          

 24 26  0  0  0  0            999 V2000
   -1.0037    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.2803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0037   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.5723    0.0000 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 24  1  1  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02507

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=PJVWKTKQMONHTI-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.02799981302191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
308.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.744707362333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
308.3279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.418542460519408

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3306878536053

> <JCHEM_PKA_STRONGEST_BASIC>
-6.590757132843575

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
86.86010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02507

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-Chromen-2-One

$$$$