Mrv0541 12221315162D          

 23 25  0  0  0  0            999 V2000
    1.0993   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
 11  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6 13  1  0  0  0  0
 11  7  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  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
  8 17  1  0  0  0  0
 20 16  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00682

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <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

> <INCHI_KEY>
PJVWKTKQMONHTI-UHFFFAOYSA-N

> <FORMULA>
C19H16O4

> <MOLECULAR_WEIGHT>
308.3279

> <EXACT_MASS>
308.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9649941155721914

> <JCHEM_AVERAGE_POLARIZABILITY>
31.895032290513946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.744707362333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.518050558116247

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.559616389561673

> <JCHEM_PKA_STRONGEST_BASIC>
-6.903837402787224

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00682

> <SECONDARY_ACCESSION_NUMBERS>
APRD00341

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Warfarin

> <SYNONYMS>
4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin; Coumafene; Warfarin; Warfarina; Zoocoumarin

> <PRODUCTS>
Apo-warfarin; Coumadin; Coumadin Tab 10mg; Coumadin Tab 1mg; Coumadin Tab 2.5mg; Coumadin Tab 2mg; Coumadin Tab 3mg; Coumadin Tab 4mg; Coumadin Tab 5mg; Coumadin Tab 6 mg; Jantoven; Mylan-warfarin; Novo-warfarin; Nu-warfarin; Taro-warfarin; Warfarin; Warfarin Sodium; Warfilone Tab 5mg

> <INTERNATIONAL_BRANDS>
Lawarin; Marevan; Waran; Warfant

> <SALTS>
Warfarin potassium; Warfarin sodium

$$$$