Mrv0541 05061307022D
22 25 0 0 0 0 999 V2000
6.8689 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 -3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4796 -2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 -1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3980 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 -2.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2033 -2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -1.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4979 -1.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 -2.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 -0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -2.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
9 3 1 0 0 0 0
9 5 2 0 0 0 0
10 4 1 0 0 0 0
11 6 2 0 0 0 0
12 8 1 0 0 0 0
12 11 1 0 0 0 0
13 6 1 0 0 0 0
14 5 1 0 0 0 0
14 10 2 0 0 0 0
15 7 2 0 0 0 0
15 11 1 0 0 0 0
16 7 1 0 0 0 0
16 13 2 0 0 0 0
17 10 1 0 0 0 0
17 12 1 0 0 0 0
18 13 1 0 0 0 0
19 1 1 0 0 0 0
19 9 1 0 0 0 0
20 2 1 0 0 0 0
20 16 1 0 0 0 0
21 8 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
22 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011316
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC2=C(C=C1)C1OC3=CC(OC)=C(O)C=C3C1CO2
> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5/c1-19-9-3-4-10-14(5-9)21-8-12-11-6-13(18)16(20-2)7-15(11)22-17(10)12/h3-7,12,17-18H,8H2,1-2H3
> <INCHI_KEY>
KIKDCPYSYOMXEJ-UHFFFAOYSA-N
> <FORMULA>
C17H16O5
> <MOLECULAR_WEIGHT>
300.3059
> <EXACT_MASS>
300.099773622
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
31.30954898561751
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaen-13-ol
> <ALOGPS_LOGP>
2.87
> <JCHEM_LOGP>
2.3515521306666667
> <ALOGPS_LOGS>
-3.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.315411672285467
> <JCHEM_PKA_STRONGEST_BASIC>
-4.272189769425692
> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006
> <JCHEM_REFRACTIVITY>
79.52430000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.88e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11,13,15-hexaen-13-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011316
> <GENERIC_NAME>
8-Hydroxy-3,9-dimethoxypterocarpan
$$$$