Mrv0541 08271314162D          

 25 27  0  0  1  0            999 V2000
    9.0474   -1.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185   -1.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -4.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -4.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185   -3.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3330   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185   -4.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -4.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994   -3.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2470   -3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2470   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060   -2.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9599   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
  5 24  1  6  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01042

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=CC(O)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21,23H,9H2,1H3/t15-/m0/s1

> <INCHI_KEY>
BQSUFDMOXLLKQK-HNNXBMFYSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.3273

> <EXACT_MASS>
324.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3315528649106954

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01624119761817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dihydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-4H-chromen-4-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.2167914509999997

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.302464850279969

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.419815316017977

> <JCHEM_PKA_STRONGEST_BASIC>
-5.527614895512822

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
97.96670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01042

> <NAME>
S-7-Hydroxywarfarin

> <UNII>
790295572A

$$$$