Mrv1652305152119282D
20 21 0 0 0 0 999 V2000
6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 5.7750 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
5.0013 4.5375 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
4.2868 3.3000 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 2.0625 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
1.4289 0.8250 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
3.5724 1.2375 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
2.1434 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 N 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
5.7158 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 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 2 0 0 0 0
8 7 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
13 9 1 0 0 0 0
13 12 2 0 0 0 0
14 10 2 0 0 0 0
15 11 2 0 0 0 0
15 14 1 0 0 0 0
16 12 1 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
17 15 1 0 0 0 0
18 16 2 0 0 0 0
19 5 1 0 0 0 0
20 6 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0027814
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCC)=C(\[H])CC1=CC(=O)C2=CC=CC=C2N1
> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h5-8,10-12H,2-4,9H2,1H3,(H,17,18)/b6-5+
> <INCHI_KEY>
JTGBNWNWYMASDF-AATRIKPKSA-N
> <FORMULA>
C16H19NO
> <MOLECULAR_WEIGHT>
241.334
> <EXACT_MASS>
241.146664236
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
28.335942267627306
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(2E)-hept-2-en-1-yl]-1,4-dihydroquinolin-4-one
> <ALOGPS_LOGP>
4.86
> <JCHEM_LOGP>
4.5354467256666675
> <ALOGPS_LOGS>
-4.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.061737626830487
> <JCHEM_PKA_STRONGEST_BASIC>
1.5030882050772192
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
79.4834
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.39e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-hept-2-en-1-yl]-1H-quinolin-4-one
> <JCHEM_VEBER_RULE>
1
$$$$