Mrv1533004241509062D
27 29 0 0 0 0 999 V2000
5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
15 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
12 25 1 0 0 0 0
25 26 2 0 0 0 0
8 26 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0016864
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC(=O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3
> <INCHI_KEY>
XIJDBHLQUYAZJI-UHFFFAOYSA-N
> <FORMULA>
C20H18O7
> <MOLECULAR_WEIGHT>
370.357
> <EXACT_MASS>
370.10525292
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
37.71734226849666
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hexanoyl-1,3,6,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione
> <ALOGPS_LOGP>
3.55
> <JCHEM_LOGP>
5.896334148666667
> <ALOGPS_LOGS>
-3.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.332149821993286
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.718988979875418
> <JCHEM_PKA_STRONGEST_BASIC>
-4.594231685871482
> <JCHEM_POLAR_SURFACE_AREA>
132.13
> <JCHEM_REFRACTIVITY>
97.90729999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hexanoyl-1,3,6,8-tetrahydroxyanthracene-9,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$