U03
  Mrv0541 02241214142D          

 24 26  0  0  0  0            999 V2000
   -0.4331   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    0.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1476    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -1.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    1.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  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 11  2  0  0  0  0
 12 13  1  1  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08663

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
CCPGCKQLIHGSCJ-AWEZNQCLSA-N

> <FORMULA>
C19H18O4

> <MOLECULAR_WEIGHT>
310.3438

> <EXACT_MASS>
310.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9601098314152438

> <JCHEM_AVERAGE_POLARIZABILITY>
33.196000009490234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.5776523390000006

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6185449549234985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.840106433591358

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
88.10679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08663

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE

$$$$