Mrv0541 08261312332D          

 24 25  0  0  0  0            999 V2000
    2.8889   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    0.7891    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  CHG  2  21  -1  24   1
M  END
> <DATABASE_ID>
DBSALT000278

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(=O)CC(C1=CC=CC=C1)C1=C([O-])C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O4.Na/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;/q;+1/p-1

> <INCHI_KEY>
KYITYFHKDODNCQ-UHFFFAOYSA-M

> <FORMULA>
C19H15NaO4

> <MOLECULAR_WEIGHT>
330.3098

> <EXACT_MASS>
330.086803643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9649941155721914

> <JCHEM_AVERAGE_POLARIZABILITY>
31.685544560683304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.744707362333333

> <ALOGPS_LOGS>
-4.18

> <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>
66.42999999999999

> <JCHEM_REFRACTIVITY>
97.4104

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000278

> <NAME>
Warfarin sodium

> <DRUG_DRUGBANK_ID>
DB00682

> <DRUG_NAME>
Warfarin

> <CAS_NUMBER>
129-06-6

> <UNII>
6153CWM0CL

$$$$