Mrv1652306172221382D
28 32 0 0 1 0 999 V2000
3.2351 3.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3179 2.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8644 3.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9723 2.9068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8032 3.3141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5556 2.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1390 2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1021 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4477 3.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 3.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0311 3.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9013 2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6854 3.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2688 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 2.5890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7346 2.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9942 4.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0092 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5775 4.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1608 4.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5985 2.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 1.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6267 3.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 4.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 1.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
6 3 1 0 0 0 0
6 4 1 0 0 0 0
7 1 1 0 0 0 0
8 3 1 0 0 0 0
9 5 2 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 8 1 0 0 0 0
12 10 1 0 0 0 0
13 7 1 0 0 0 0
13 11 2 0 0 0 0
14 9 1 0 0 0 0
15 8 2 0 0 0 0
15 9 1 0 0 0 0
16 12 2 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
17 14 2 0 0 0 0
18 7 1 0 0 0 0
6 19 1 6 0 0 0
20 10 2 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 2 1 0 0 0 0
24 18 1 0 0 0 0
25 11 1 0 0 0 0
25 18 1 0 0 0 0
6 26 1 1 0 0 0
7 27 1 6 0 0 0
18 28 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0054959
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C2C(O)=C3C[C@@]([H])(O)CC(=O)C3=C(O)C2=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H14O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-2,5-7,18-19,21-23H,3-4H2/t6-,7+,18-/m1/s1
> <INCHI_KEY>
QATMRPSCQAYYCA-OIROLDLGSA-N
> <FORMULA>
C18H14O7
> <MOLECULAR_WEIGHT>
342.303
> <EXACT_MASS>
342.073952791
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
33.24995171162921
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4S,8R,16R)-2,13,16,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1(12),2,5,10,13,19-hexaen-18-one
> <JCHEM_LOGP>
1.7292824510000002
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.747800965365817
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.680907927253402
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8654712221132224
> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002
> <JCHEM_REFRACTIVITY>
86.6773
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4S,8R,16R)-2,13,16,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1(12),2,5,10,13,19-hexaen-18-one
> <JCHEM_VEBER_RULE>
0
$$$$