Mrv1533004161508372D
26 32 0 0 0 0 999 V2000
2.0328 -3.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 -2.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 -1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 -0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 -0.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2620 2.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5245 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 -0.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 0.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
2 24 1 0 0 0 0
24 25 2 0 0 0 0
5 25 1 0 0 0 0
18 25 1 0 0 0 0
17 26 2 0 0 0 0
6 26 1 0 0 0 0
12 26 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0013190
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC=C2C3C4OC4C(=O)C4=C(O)C=CC(C5C6OC6C(=O)C1=C25)=C34
> <INCHI_IDENTIFIER>
InChI=1S/C20H12O6/c21-7-3-1-5-9-12(18-20(26-18)15(23)13(7)9)6-2-4-8(22)14-10(6)11(5)17-19(25-17)16(14)24/h1-4,11-12,17-22H
> <INCHI_KEY>
CJGDIPRCPKGNLW-UHFFFAOYSA-N
> <FORMULA>
C20H12O6
> <MOLECULAR_WEIGHT>
348.31
> <EXACT_MASS>
348.063388106
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
33.61847003371763
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8,18-dihydroxy-4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(21),7(22),8,10,17,19-hexaene-6,16-dione
> <ALOGPS_LOGP>
2.67
> <JCHEM_LOGP>
2.7376487486666665
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.784527712268808
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.182466159238341
> <JCHEM_PKA_STRONGEST_BASIC>
-3.967131448291798
> <JCHEM_POLAR_SURFACE_AREA>
99.66
> <JCHEM_REFRACTIVITY>
88.31959999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.84e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8,18-dihydroxy-4,14-dioxaheptacyclo[10.8.1.1²,⁷.0³,⁵.0¹³,¹⁵.0¹⁷,²¹.0¹¹,²²]docosa-1(21),7(22),8,10,17,19-hexaene-6,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$