Mrv0541 04191212152D          

 21 23  0  0  0  0            999 V2000
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   -3.8671    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4382    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7237   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4197    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00946

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3

> <INCHI_KEY>
DQDAYGNAKTZFIW-UHFFFAOYSA-N

> <FORMULA>
C18H16O3

> <MOLECULAR_WEIGHT>
280.3178

> <EXACT_MASS>
280.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9558048494280964

> <JCHEM_AVERAGE_POLARIZABILITY>
29.950481638574473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.735323604666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.665005388218268

> <JCHEM_PKA_STRONGEST_BASIC>
-6.881926643193994

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
81.6436

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00946

> <SECONDARY_ACCESSION_NUMBERS>
APRD00228

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Phenprocoumon

> <SYNONYMS>
3-(1-Phenylpropyl)-4-hydroxycoumarin; 3-(1'-Phenyl-propyl)-4-oxycoumarin; 3-(alpha-Ethylbenzyl)-4-hydroxycoumarin; 3-(alpha-Phenylpropyl)-4-hydroxycoumarin; 4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one; 4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one; Fenprocumon; Fenprocumone; Phenprocoumarol; Phenprocoumarole; Phenprocoumon; Phenprocoumone; Phenprocoumonum; Phenprocumone

> <INTERNATIONAL_BRANDS>
Falithrom; Liquamar; Marcoumar; Marcumar

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