Mrv1652309191721352D
24 29 0 0 0 0 999 V2000
7.1371 1.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1638 2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0140 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3687 2.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1049 3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7095 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3323 3.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6731 2.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 2.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 3.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1640 2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 4.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 4.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4415 0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 0.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9048 3.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 3.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 5 1 0 0 0 0
10 7 1 0 0 0 0
11 8 2 0 0 0 0
12 11 1 0 0 0 0
13 10 2 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
16 12 1 0 0 0 0
17 14 1 0 0 0 0
18 6 2 0 0 0 0
19 15 2 0 0 0 0
20 1 1 0 0 0 0
20 7 1 0 0 0 0
21 8 1 0 0 0 0
21 16 1 0 0 0 0
22 13 1 0 0 0 0
22 15 1 0 0 0 0
23 14 1 0 0 0 0
23 17 1 0 0 0 0
24 16 1 0 0 0 0
24 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014707
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC2=C(C3C4OC4OC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3
> <INCHI_KEY>
KHBXRZGALJGBPA-UHFFFAOYSA-N
> <FORMULA>
C17H12O7
> <MOLECULAR_WEIGHT>
328.273
> <EXACT_MASS>
328.058302738
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
31.066978968951652
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
1.5560570326666667
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.788188157008925
> <JCHEM_PKA_STRONGEST_BASIC>
-4.03578193218188
> <JCHEM_POLAR_SURFACE_AREA>
83.59000000000002
> <JCHEM_REFRACTIVITY>
77.0125
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014707
> <GENERIC_NAME>
8,9-Epoxyaflatoxin B1
$$$$