Mrv1652305271900322D          

 23 25  0  0  0  0            999 V2000
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    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
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    0.3847    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -1.7586    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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  6  5  2  0  0  0  0
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  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
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 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2567

> <DATABASE_NAME>
t3db

> <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_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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.427730728397098

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.559616389561608

> <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>
warfarin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2567

> <NAME>
Warfarin

> <CAS>
81-81-2

> <SYNONYMS>
(phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarin; (phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine; (S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone; 1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone; 200 Coumarin; 3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin; 3-(Acetonylbenzyl)-4-hydroxycoumarin; 3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin; 3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin; 3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin; 4-Hydroxy-3- (3-oxo-1-fenyl-butyl) cumarine; 4-Hydroxy-3- (3-oxo-1-phenyl-butyl)-cumarin; 4-Hydroxy-3-(3-oxo-1-fenyl-butyl) cumarine; 4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin; 4-Idrossi-3- (3-oxo-)-fenil-butil)-cumarine; 4-Idrossi-3-(3-oxo-)-fenil-butil)-cumarine; 4-Idrossi-3-(3-oxo-1-fenil-butil)-cumarine; 4oh-coumarin deriv.; Arab rat death; Arab rat deth; Athrombin-k; Athrombine-k; Brumolin; Co-rax; Compound 42; Coumadin; Coumafen; Coumafene; Coumaphen; Coumaphene; Coumarins; Coumefene; Cov-R-tox; D-Con; delta-Con; Dethmor; Dethnel; Dicusat e; DL-3-(alpha-acetonylbenzyl)-4-hydroxycoumarin; Eastern states duocide; Fasco fascrat powder; Frass-ratron; Jantoven; Killgerm sewarin p; Kumader; Kumadu; Kumatox; Kypfarin; Latka 42; Lawarin; Liqua-tox; Maag rattentod cum; Mar-frin; Marevan; Martin'S mar-frin; Maveran; Mouse pak; Place-pax; Prothromadin; Rat & mice bait; Rat and mice bait; Rat-a-way; Rat-alpha-way; Rat-b-gon; Rat-beta-gon; Rat-gard; Rat-kill; Rat-mix; Rat-O-cide #2; Rat-O-cide no. 2; Rat-ola; Rat-trol; Ratorex; Ratox; Ratoxin; Ratron; Ratron g; Rats-no-more; Ratten-koederrohr; Rattenstreupulver neu schacht; Rattenstreupulver new schacht; Rattentraenke; Rattunal; RAX; RCR grey squirrel killer concentrate; Ro-deth; Rodafarin; Rodafarin c; Rodex; Rodex blox; Rosex; Rough & ready mouse mix; Rough and ready mouse mix; Sakarat; Sewarin; Solfarin; Sorexa plus; Spray-trol brand roden-trol; Temus w; Tox-hid; Twin light rat away; Vampirinip II; Vampirinip III; Waran; Warfant; Warfarin sodium; Zoocoumarin

> <TYPES>
Organic Compound; Pesticide; Ester; Drug; Food Toxin; Anticoagulant; Coumarin and Indandione Rodenticide; Metabolite; Synthetic Compound; Rodenticide

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