Mrv0541 05061312222D          

 23 26  0  0  0  0            999 V2000
    1.8611   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -1.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -2.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    1.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -0.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
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 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
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 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
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 21 16  2  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034221

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CO3)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H13NO5/c1-18-14-8-5-6-23-12(8)7-11(20)13(14)16(21)9-3-4-10(19)17(22-2)15(9)18/h3-7,19-20H,1-2H3

> <INCHI_KEY>
YVQYEEOGMKSXAW-UHFFFAOYSA-N

> <FORMULA>
C17H13NO5

> <MOLECULAR_WEIGHT>
311.2888

> <EXACT_MASS>
311.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.82239110425333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9-dihydroxy-10-methoxy-11-methyl-6H,11H-furo[2,3-c]acridin-6-one

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.1672763699999997

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.28350157080984

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.380117607788558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.30165455447051

> <JCHEM_POLAR_SURFACE_AREA>
83.14

> <JCHEM_REFRACTIVITY>
83.22449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dihydroxy-10-methoxy-11-methylfuro[2,3-c]acridin-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Furoparadine

> <CAS>
161161-72-4

$$$$