Mrv1652305152110412D
22 23 0 0 0 0 999 V2000
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 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
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
10 9 2 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
13 10 1 0 0 0 0
14 2 1 0 0 0 0
15 11 2 0 0 0 0
16 12 1 0 0 0 0
16 14 2 0 0 0 0
17 13 2 0 0 0 0
17 15 1 0 0 0 0
18 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 2 0 0 0 0
21 7 1 0 0 0 0
22 8 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018511
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCC)=C(\[H])CC1=C(C)C(=O)C2=CC=CC=C2N1
> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO/c1-3-4-5-6-7-8-12-16-14(2)18(20)15-11-9-10-13-17(15)19-16/h7-11,13H,3-6,12H2,1-2H3,(H,19,20)/b8-7+
> <INCHI_KEY>
HROARYQHAQCVQN-BQYQJAHWSA-N
> <FORMULA>
C18H23NO
> <MOLECULAR_WEIGHT>
269.388
> <EXACT_MASS>
269.177964365
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
32.682985427113195
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-methyl-2-[(2E)-oct-2-en-1-yl]-1,4-dihydroquinolin-4-one
> <ALOGPS_LOGP>
5.54
> <JCHEM_LOGP>
5.37556588
> <ALOGPS_LOGS>
-4.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.761788163300729
> <JCHEM_PKA_STRONGEST_BASIC>
1.6595275986651004
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
88.4415
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-[(2E)-oct-2-en-1-yl]-1H-quinolin-4-one
> <JCHEM_VEBER_RULE>
1
$$$$