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
10 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 1 0 0 0 0
13 24 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000586
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB000586
> <GENERIC_NAME>
Erosnin
$$$$