Mrv1652307312018212D
25 25 0 0 0 0 999 V2000
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
11 10 1 0 0 0 0
13 2 1 0 0 0 0
13 3 1 0 0 0 0
13 8 2 0 0 0 0
14 4 1 0 0 0 0
14 9 1 0 0 0 0
14 10 2 0 0 0 0
15 7 1 0 0 0 0
15 12 2 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 16 2 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
19 18 2 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
22 19 1 0 0 0 0
23 20 2 0 0 0 0
24 20 1 0 0 0 0
25 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000005
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(CC1=C(O)C=C(CCC)C(C(O)=O)=C1O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-5-7-15-12-17(21)16(19(22)18(15)20(23)24)11-10-14(4)9-6-8-13(2)3/h8,10,12,21-22H,5-7,9,11H2,1-4H3,(H,23,24)/b14-10+
> <INCHI_KEY>
FAVCTJGKHFHFHJ-GXDHUFHOSA-N
> <FORMULA>
C20H28O4
> <MOLECULAR_WEIGHT>
332.44
> <EXACT_MASS>
332.198759382
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
38.370364653094136
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-propylbenzoic acid
> <ALOGPS_LOGP>
4.61
> <JCHEM_LOGP>
6.464538074333333
> <ALOGPS_LOGS>
-4.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.701119205381568
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9169444471696515
> <JCHEM_PKA_STRONGEST_BASIC>
-5.818342057380474
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
99.56459999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-propylbenzoic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000005
> <GENERIC_NAME>
Cannabigerovarinic acid
$$$$