Mrv0541 02241216252D          

 24 29  0  0  0  0            999 V2000
   -0.2824    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    3.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    0.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -3.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -3.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -2.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -0.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 22  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023185

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1OC2=CC3=C(C=CO3)C=C2C2=C1C1=CC3=C(OCO3)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11(8)5-13(10)24-18/h1-6H,7H2

> <INCHI_KEY>
YQXNKHVPEJJBTJ-UHFFFAOYSA-N

> <FORMULA>
C18H8O6

> <MOLECULAR_WEIGHT>
320.2525

> <EXACT_MASS>
320.032087988

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.94304579306551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.786808834

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.236473942834555

> <JCHEM_POLAR_SURFACE_AREA>
71.03999999999999

> <JCHEM_REFRACTIVITY>
80.26570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Erosnin

$$$$