Mrv1652305152102232D
19 19 0 0 0 0 999 V2000
3.5724 -1.2375 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 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 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 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 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
4.2868 -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
3.5724 -2.0625 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
-1.4289 -3.3000 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
-0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
7 6 2 0 0 0 0
11 1 1 0 0 0 0
11 4 1 0 0 0 0
11 9 1 0 0 0 0
12 2 1 0 0 0 0
12 5 2 0 0 0 0
13 6 1 0 0 0 0
13 8 2 0 0 0 0
13 10 1 0 0 0 0
14 7 1 0 0 0 0
14 12 1 0 0 0 0
15 8 1 0 0 0 0
15 14 2 0 0 0 0
16 9 1 0 0 0 0
17 10 1 0 0 0 0
18 15 1 0 0 0 0
19 5 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0007061
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCC(C)CO)=C(\C)C1=C(O)C=C(CO)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-11(9-16)4-3-5-12(2)14-7-6-13(10-17)8-15(14)18/h5-8,11,16-18H,3-4,9-10H2,1-2H3/b12-5+
> <INCHI_KEY>
VTYGGZUALSUBPO-LFYBBSHMSA-N
> <FORMULA>
C15H22O3
> <MOLECULAR_WEIGHT>
250.338
> <EXACT_MASS>
250.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
29.29288779159716
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(2E)-7-hydroxy-6-methylhept-2-en-2-yl]-5-(hydroxymethyl)phenol
> <ALOGPS_LOGP>
2.65
> <JCHEM_LOGP>
2.5870625993333336
> <ALOGPS_LOGS>
-3.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.165219444755948
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154418992700695
> <JCHEM_PKA_STRONGEST_BASIC>
-1.7092977851181295
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
74.6999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-7-hydroxy-6-methylhept-2-en-2-yl]-5-(hydroxymethyl)phenol
> <JCHEM_VEBER_RULE>
0
$$$$