Mrv2104 05262317152D
10 10 0 0 0 0 999 V2000
1.4289 3.3000 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
0.0000 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 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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
1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 2 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
M END
> <DATABASE_ID>
NP0338283
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(=O)C1CCCCN1
> <INCHI_IDENTIFIER>
InChI=1/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3
> <INCHI_KEY>
FDOBDBWYWMTMKT-UHFFFAOYNA-N
> <FORMULA>
C8H15NO
> <MOLECULAR_WEIGHT>
141.214
> <EXACT_MASS>
141.115364107
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
16.638692392122383
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(piperidin-2-yl)propan-1-one
> <JCHEM_LOGP>
1.3775886256666663
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.42454256859697
> <JCHEM_PKA_STRONGEST_BASIC>
8.636156853477319
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
40.8433
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
1-(piperidin-2-yl)propan-1-one
> <JCHEM_VEBER_RULE>
1
$$$$