Mrv2104 01142306072D
26 27 0 0 0 0 999 V2000
-3.6704 2.3317 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
-2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 3.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7309 1.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 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
-1.4289 1.6500 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 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
2.1434 2.8875 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
3.5724 2.8875 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
-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 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 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 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
3 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
15 21 1 0 0 0 0
21 22 2 0 0 0 0
12 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332917
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(OC(C)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1/C23H32O3/c1-6-7-8-11-19-15-21(25-18(4)24)20-12-14-23(5,26-22(20)16-19)13-9-10-17(2)3/h10,12,14-16H,6-9,11,13H2,1-5H3
> <INCHI_KEY>
HZXXFYNGHIZSNC-UHFFFAOYNA-N
> <FORMULA>
C23H32O3
> <MOLECULAR_WEIGHT>
356.506
> <EXACT_MASS>
356.23514489
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
42.7144369523965
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromen-5-yl acetate
> <JCHEM_LOGP>
6.510494246666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.913444434682143
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
108.7546
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentylchromen-5-yl acetate
> <JCHEM_VEBER_RULE>
1
$$$$