Mrv1652305152107582D
26 30 0 0 1 0 999 V2000
3.1579 6.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 2.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 3.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 2.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 3.5351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2611 3.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 5.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 4.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 3.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 4.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 3.9164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7168 4.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 5.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 6.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 3.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 4.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 3.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 4.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
8 5 1 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
11 7 2 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
13 12 2 0 0 0 0
14 9 2 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
17 13 1 0 0 0 0
17 15 2 0 0 0 0
18 8 1 0 0 0 0
19 9 1 0 0 0 0
20 16 2 0 0 0 0
21 1 1 0 0 0 0
21 11 1 0 0 0 0
22 6 1 0 0 0 0
22 18 1 0 0 0 0
23 10 1 0 0 0 0
23 17 1 0 0 0 0
24 12 1 0 0 0 0
24 18 1 0 0 0 0
8 25 1 1 0 0 0
18 26 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0015068
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12OCC[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC1=CC=CC(O)=C1C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1
> <INCHI_KEY>
RHGQIWVTIHZRLI-DCXZOGHSSA-N
> <FORMULA>
C18H14O6
> <MOLECULAR_WEIGHT>
326.304
> <EXACT_MASS>
326.079038171
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
32.46099202888788
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
> <ALOGPS_LOGP>
2.56
> <JCHEM_LOGP>
3.086612646
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3829743852684
> <JCHEM_PKA_STRONGEST_BASIC>
-3.628616632158748
> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001
> <JCHEM_REFRACTIVITY>
83.6095
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.61e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
> <JCHEM_VEBER_RULE>
0
$$$$