Mrv0541 05061309102D
25 26 0 0 0 0 999 V2000
-2.2539 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 7 1 0 0 0 0
12 8 2 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
15 5 2 0 0 0 0
15 6 1 0 0 0 0
16 7 2 0 0 0 0
16 8 1 0 0 0 0
17 9 2 0 0 0 0
17 10 1 0 0 0 0
18 11 2 0 0 0 0
18 12 1 0 0 0 0
19 14 1 0 0 0 0
19 15 1 0 0 0 0
20 13 1 0 0 0 0
20 16 1 0 0 0 0
21 13 1 0 0 0 0
22 19 1 0 0 0 0
23 3 1 0 0 0 0
23 17 1 0 0 0 0
24 4 1 0 0 0 0
24 18 1 0 0 0 0
25 14 1 0 0 0 0
25 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015368
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3
> <INCHI_KEY>
TXTILWZRXPOUKA-UHFFFAOYSA-N
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.4174
> <EXACT_MASS>
346.178023942
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
37.32650368944904
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol
> <ALOGPS_LOGP>
2.95
> <JCHEM_LOGP>
2.8306333036666667
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.465976857454311
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447332696810356
> <JCHEM_PKA_STRONGEST_BASIC>
-3.05407614534694
> <JCHEM_POLAR_SURFACE_AREA>
68.15
> <JCHEM_REFRACTIVITY>
95.92669999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.49e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015368
> <GENERIC_NAME>
Verimol G
$$$$