Mrv0541 02241212132D
23 26 0 0 0 0 999 V2000
-4.3607 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 -1.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2173 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 -0.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 -2.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -2.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -2.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6169 -3.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -3.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5392 -3.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7897 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 1 0 0 0
9 12 1 6 0 0 0
8 13 2 0 0 0 0
14 11 2 0 0 0 0
11 15 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
17 16 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
14 22 1 0 0 0 0
2 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001446
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C2OCOC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1
> <INCHI_KEY>
FAPWSAQOVOBPCP-NSHDSACASA-N
> <FORMULA>
C16H12O6
> <MOLECULAR_WEIGHT>
300.2629
> <EXACT_MASS>
300.063388116
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
29.481371390684956
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3R)-7-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
2.32
> <JCHEM_LOGP>
2.0044569033333333
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.516336749212178
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.775250840908228
> <JCHEM_PKA_STRONGEST_BASIC>
-4.514499537337289
> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001
> <JCHEM_REFRACTIVITY>
75.46250000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(-)-sophorol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001446
> <GENERIC_NAME>
(3R)-Sophorol
$$$$