Mrv0541 04191212142D          

 23 25  0  0  0  0            999 V2000
   -3.1875   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -2.5125    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
   -2.4730   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -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    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3848    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    1.2000    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
   -1.7586   -0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3296   -2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -0.0375    0.0000 O   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
 17  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6 19  1  0  0  0  0
 17  7  2  0  0  0  0
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 20  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8 22  1  0  0  0  0
 22  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00682

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Warfarin

> <SYNONYMS>
Warfarin sodium

> <BRANDS>
Athrombin; Athrombin-K; Athrombine-K; Brumolin; Co-Rax; Coumadin; Coumadin Tabs; Coumafen; Coumafene; Coumaphen; Coumaphene; Coumarins; Coumefene; D-Con; Dethmor; Dethnel; Dicusat E; Frass-Ratron; Jantoven; Kumader; Kumadu; Kumatox; Kypfarin; Latka 42; Mar-Frin; Marevan; Maveran; Panwarfin; Place-Pax; Prothromadin; RAX; Rosex; Sofarin; Solfarin; Sorexa Plus; Temus W; Tintorane; Tox-Hid; Vampirinip II; Vampirinip III; Warf 42; Warfarat; Warfarin Plus; Warfarin Q; Warfarine; Warficide; Warfilone; Zoocoumarin

> <CHEMICAL_FORMULA>
C19H16O4

> <MOLECULAR_WEIGHT>
308.3279

> <EXACT_MASS>
308.104859

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

> <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>
InChIKey=PJVWKTKQMONHTI-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
19.42

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.74

> <ALOGPS_LOGS>
-3.8

> <JCHEM_POLARIZABILITY>
31.98

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
86.86

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

$$$$