Mrv1652305152110582D
25 26 0 0 0 0 999 V2000
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 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
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 4 2 0 0 0 0
7 5 2 0 0 0 0
9 8 2 0 0 0 0
11 1 1 0 0 0 0
11 8 1 0 0 0 0
12 2 1 0 0 0 0
12 10 1 0 0 0 0
13 3 1 0 0 0 0
13 10 1 0 0 0 0
14 6 1 0 0 0 0
14 11 2 0 0 0 0
15 9 1 0 0 0 0
16 7 1 0 0 0 0
17 12 1 0 0 0 0
17 14 1 0 0 0 0
17 15 2 0 0 0 0
18 13 1 0 0 0 0
18 15 1 0 0 0 0
19 16 2 0 0 0 0
20 16 1 0 0 0 0
21 18 1 0 0 0 0
22 4 1 0 0 0 0
23 5 1 0 0 0 0
24 6 1 0 0 0 0
25 7 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018824
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(\C(\[H])=C(/[H])C1=C(C)C=CC2=C1C(C)CC(C)C2O)=C(\[H])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-11-8-9-15-17(12(2)10-13(3)18(15)21)14(11)6-4-5-7-16(19)20/h4-9,12-13,18,21H,10H2,1-3H3,(H,19,20)/b6-4+,7-5+
> <INCHI_KEY>
LPDVNGOVYMGORG-YDFGWWAZSA-N
> <FORMULA>
C18H22O3
> <MOLECULAR_WEIGHT>
286.371
> <EXACT_MASS>
286.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
32.565570050915575
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E)-5-(5-hydroxy-2,6,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)penta-2,4-dienoic acid
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
4.050158384333334
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.24240621093757
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.629918880881324
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1302186380559185
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
86.43759999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.99e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-(5-hydroxy-2,6,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)penta-2,4-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$