Mrv0541 05061307082D          

 23 26  0  0  0  0            999 V2000
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    2.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
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 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  2  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011500

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1=CC=C(O1)C1=C2NC3=CC=CC=C3C2=CC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)

> <INCHI_KEY>
USBWYUYKHHILLZ-UHFFFAOYSA-N

> <FORMULA>
C17H12N2O4

> <MOLECULAR_WEIGHT>
308.2882

> <EXACT_MASS>
308.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.08935918608638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.1626201839999997

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.810302584183646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.895044051693421

> <JCHEM_PKA_STRONGEST_BASIC>
0.27944288769682946

> <JCHEM_POLAR_SURFACE_AREA>
99.35000000000001

> <JCHEM_REFRACTIVITY>
82.04799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011500

> <GENERIC_NAME>
Flazine

$$$$