Structure #1
Mrv0541 02241207182D
18 19 0 0 0 0 999 V2000
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 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
0.7145 2.0625 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 2.4750 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
4.2868 0.0000 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
5.0013 -0.4125 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
3.5724 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
2.1434 1.2375 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 13 2 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 12 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001262
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)=CCC1=C(C)C(O)C2=CC=CC=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,15,17H,9H2,1-3H3
> <INCHI_KEY>
PXIPYHVOWDEAMD-UHFFFAOYSA-N
> <FORMULA>
C16H18O2
> <MOLECULAR_WEIGHT>
242.3129
> <EXACT_MASS>
242.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
27.76801600444518
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-hydroxy-3-methyl-2-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalen-1-one
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
3.0581019220000005
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.658642246687897
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.618266202780543
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4031018994449127
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
74.62219999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-methyl-2-(3-methylbut-2-en-1-yl)-4H-naphthalen-1-one
> <JCHEM_VEBER_RULE>
1
> <MET_ID>
ECMDB20441
> <GENERIC_NAME>
Menaquinone-1
$$$$