Mrv1533004171509422D
18 18 0 0 0 0 999 V2000
1.4289 2.4750 0.0000 O 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
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 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
-2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 N 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 -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 0.0000 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 2 2 0 0 0 0
3 2 1 4 0 0 0
3 4 2 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 3 0 0 0 0
10 11 1 0 0 0 0
11 12 3 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
13 18 1 0 0 0 0
M END
> <DATABASE_ID>
NP0274894
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O=C(C=CC=CCCC#CC#C)N1CCCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10,13H,5-6,9,11-12,14-15H2
> <INCHI_KEY>
JGKXLHHRMGZICC-UHFFFAOYSA-N
> <FORMULA>
C16H19NO
> <MOLECULAR_WEIGHT>
241.334
> <EXACT_MASS>
241.146664236
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
28.957257826489656
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(piperidin-1-yl)undeca-2,4-dien-8,10-diyn-1-one
> <ALOGPS_LOGP>
3.84
> <JCHEM_LOGP>
2.9379688359999996
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.13146674524324442
> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002
> <JCHEM_REFRACTIVITY>
77.8691
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(piperidin-1-yl)undeca-2,4-dien-8,10-diyn-1-one
> <JCHEM_VEBER_RULE>
1
$$$$