Mrv1652305152119282D
22 23 0 0 0 0 999 V2000
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 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
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 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
11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 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
10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 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 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
15 11 1 0 0 0 0
15 14 2 0 0 0 0
16 12 2 0 0 0 0
17 13 2 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
18 16 1 0 0 0 0
19 15 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>
MMDBc0027815
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CC1=CC(=O)C2=CC=CC=C2N1
> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19-15/h7-10,12-14H,2-6,11H2,1H3,(H,19,20)/b8-7+
> <INCHI_KEY>
OLHDQSVEEMQKAE-BQYQJAHWSA-N
> <FORMULA>
C18H23NO
> <MOLECULAR_WEIGHT>
269.388
> <EXACT_MASS>
269.177964365
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
32.53506680745184
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(2E)-non-2-en-1-yl]-1,4-dihydroquinolin-4-one
> <ALOGPS_LOGP>
5.70
> <JCHEM_LOGP>
5.424584055666667
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.061737626772976
> <JCHEM_PKA_STRONGEST_BASIC>
1.5030882050770575
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
88.6854
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.97e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-non-2-en-1-yl]-1H-quinolin-4-one
> <JCHEM_VEBER_RULE>
1
$$$$