Mrv1533004201506122D
19 20 0 0 0 0 999 V2000
-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
0.7145 -2.8875 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 -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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 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
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 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
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
5 18 1 0 0 0 0
10 18 2 0 0 0 0
2 19 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0003803
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)=CCC1=CC(O)=CC2=C1OC(C)(C)CC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H20O3/c1-10(2)5-6-11-7-12(17)8-13-14(18)9-16(3,4)19-15(11)13/h5,7-8,17H,6,9H2,1-4H3
> <INCHI_KEY>
MQRXYQNCQPECMC-UHFFFAOYSA-N
> <FORMULA>
C16H20O3
> <MOLECULAR_WEIGHT>
260.333
> <EXACT_MASS>
260.141244504
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
29.302586857780227
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
3.45
> <JCHEM_LOGP>
3.4337171986666664
> <ALOGPS_LOGS>
-3.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.10206110761479
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.295971765390785
> <JCHEM_PKA_STRONGEST_BASIC>
-4.913871375151969
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
76.34499999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3H-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
$$$$