Mrv2104 09252323142D
19 19 0 0 1 0 999 V2000
-3.5145 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 -0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4867 -0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6566 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6566 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 -0.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 1 1 0 0 0 0
15 4 2 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 18 1 0 0 0 0
18 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 10 1 0 0 0 0
10 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
12 14 2 0 0 0 0
12 13 1 0 0 0 0
15 16 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
PHUB003044
> <DATABASE_NAME>
phytohub
> <SMILES>
CC(=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+
> <INCHI_KEY>
UBTNVRPIHJRBCI-LUXGDSJYSA-N
> <FORMULA>
C18H26O
> <MOLECULAR_WEIGHT>
258.405
> <EXACT_MASS>
258.198365457
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.387935127196601e-05
> <JCHEM_AVERAGE_POLARIZABILITY>
32.397242117892425
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-3,5,7-trien-2-one
> <JCHEM_LOGP>
4.5734162886666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NEUTRAL_CHARGE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.726717047372592
> <JCHEM_PKA_STRONGEST_BASIC>
-4.621967105024417
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
86.74130000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
β-apo-13-carotenone
> <JCHEM_VEBER_RULE>
1
$$$$