Mrv1652303192001553D
22 23 0 0 0 0 999 V2000
6.7580 0.8675 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 0.6979 1.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 0.2031 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 -0.1920 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -0.6893 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7393 -1.0740 -2.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 -0.7660 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -0.3887 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -0.4712 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 0.7698 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 0.5122 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8906 1.0571 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 0.8052 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 0.0040 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3254 -0.2865 1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 0.2387 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 -0.5531 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 -1.3846 -1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0074 -0.8491 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 -0.2963 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -0.8620 -1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 0.0972 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 2 0 0 0 0
20 21 1 0 0 0 0
8 22 2 0 0 0 0
22 3 1 0 0 0 0
20 11 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000754
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=CC(O)=CC(CCC2=CC=C(OC)C(OC)=C2O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(21-2)17(22-3)16(12)19/h6-10,18-19H,4-5H2,1-3H3
> <INCHI_KEY>
YFKXLCVZUWKRJH-UHFFFAOYSA-N
> <FORMULA>
C17H20O5
> <MOLECULAR_WEIGHT>
304.342
> <EXACT_MASS>
304.131073744
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
32.69486225317675
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2,3-dimethoxyphenol
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
3.4294640676666663
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.33488024160695
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49380949924312
> <JCHEM_PKA_STRONGEST_BASIC>
-4.416381865397056
> <JCHEM_POLAR_SURFACE_AREA>
68.15
> <JCHEM_REFRACTIVITY>
83.7476
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.76e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2,3-dimethoxyphenol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000754
> <GENERIC_NAME>
Cannabistilbene IIb
$$$$