Mrv0541 02271201322D          

 21 23  0  0  0  0            999 V2000
   -3.2705    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 10 20  2  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041630

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

> <INCHI_KEY>
HUGUGFBIYQBLCS-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.2635

> <EXACT_MASS>
284.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.493678933281462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-4-(4-hydroxyphenyl)-7-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.451756284

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.883592055682298

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12517164611968

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900778860933335

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
85.5263

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melannin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Melanettin

> <CAS>
58115-08-5

$$$$