WRS
  Mrv0541 02241214172D          

 25 27  0  0  0  0            999 V2000
    2.0009   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    0.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1426    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    1.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5715    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -1.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    2.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  1  0  0  0
  2 24  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  6  0  0  0
  4 25  1  6  0  0  0
  6  7  2  0  0  0  0
  6 12  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 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 13 14  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08736

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/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/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1

> <INCHI_KEY>
InChIKey=ZUJMMGHIYSAEOU-DOMZBBRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75091512293406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7152200126666663

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
310.3438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.643393855266755

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.404385451429843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5224604068218177

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
87.9911

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08736

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE

$$$$