Mrv0541 04191212182D          

 26 28  0  0  0  0            999 V2000
    9.4462   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8752   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8752   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3041   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3041   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897   -8.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7331   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7331   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186   -8.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897  -11.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186  -11.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7453  -11.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4561  -11.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7451  -12.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   -8.7371    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.6013   -9.1477    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8896   -7.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
  7 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <DATABASE_ID>
T3D3106

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

> <INCHI_KEY>
VABCILAOYCMVPS-UHFFFAOYSA-N

> <FORMULA>
C19H15NO6

> <MOLECULAR_WEIGHT>
353.3255

> <EXACT_MASS>
353.089937217

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34892877125328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.6846915516666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.284281499738075

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.793037768490707

> <JCHEM_PKA_STRONGEST_BASIC>
-6.825925280097388

> <JCHEM_POLAR_SURFACE_AREA>
109.41999999999999

> <JCHEM_REFRACTIVITY>
94.18479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acenocumarolo

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3106

> <NAME>
Acenocoumarol

> <CAS>
152-72-7

> <SYNONYMS>
3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin; 3-(alpha-(P-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-P-nitrobenzyl)-4-hydroxycoumarin; 3-(alpha-P-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin; 4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one; 4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one; Acenocoumarin; Acenocoumarolum; Acenocumarol; Acenocumarolo; Acenokumarin; Ascumar; Mini-sintrom; Nicoumalone; Nicumalon; Nitrophenylacetylethyl-4-hydroxycoumarine; Nitrovarfarian; Nitrowarfarin; Sinkumar; Sintrom

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ester; Drug; Anticoagulant; Metabolite; Synthetic Compound

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