Mrv0541 05061306402D
22 22 0 0 0 0 999 V2000
7.7585 8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4729 8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1874 8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9019 8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6163 8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3308 8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0453 8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7598 8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4742 8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1887 8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9032 8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6176 8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3321 8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0466 8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4957 9.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0832 9.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7611 8.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9437 8.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2762 9.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4755 8.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1900 8.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4755 7.7326 0.0000 O 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 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
22 20 2 0 0 0 0
M END
> <DATABASE_ID>
FDB010702
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)N1CCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h2-19H2,1H3
> <INCHI_KEY>
ULDNZNZTSYZQKK-UHFFFAOYSA-N
> <FORMULA>
C20H39NO
> <MOLECULAR_WEIGHT>
309.5298
> <EXACT_MASS>
309.303164875
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
41.88440753227202
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(pyrrolidin-1-yl)hexadecan-1-one
> <ALOGPS_LOGP>
6.10
> <JCHEM_LOGP>
6.302789762
> <ALOGPS_LOGS>
-6.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
0.12474480151252221
> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002
> <JCHEM_REFRACTIVITY>
96.24019999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(pyrrolidin-1-yl)hexadecan-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010702
> <GENERIC_NAME>
N-Hexadecanoylpyrrolidine
$$$$