Mrv0541 05061307082D
21 22 0 0 0 0 999 V2000
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 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
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 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
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
12 1 1 0 0 0 0
13 5 2 0 0 0 0
13 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
14 11 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 12 2 0 0 0 0
19 15 2 0 0 0 0
20 16 2 0 0 0 0
21 12 1 0 0 0 0
21 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011533
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC1CN(C(=O)CCC2=CC=CC=C2)C(=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3
> <INCHI_KEY>
JLNNQCUATONMIT-UHFFFAOYSA-N
> <FORMULA>
C16H17NO4
> <MOLECULAR_WEIGHT>
287.3105
> <EXACT_MASS>
287.115758037
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
30.040892822318348
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate
> <ALOGPS_LOGP>
1.78
> <JCHEM_LOGP>
1.6524289099999991
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.9963492336747
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8791062059603605
> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001
> <JCHEM_REFRACTIVITY>
77.19999999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011533
> <GENERIC_NAME>
Pipermethystine
$$$$