Mrv2104 05262301332D
23 22 0 0 0 0 999 V2000
8.7730 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9164 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3454 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0599 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7743 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2033 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9177 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6322 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3467 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7756 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9190 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0612 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 -6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9190 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0612 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 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
17 2 1 0 0 0 0
18 14 1 0 0 0 0
18 15 1 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
20 16 1 0 0 0 0
21 17 2 0 0 0 0
22 18 1 0 0 0 0
23 17 1 0 0 0 0
23 19 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334906
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C
> <INCHI_IDENTIFIER>
InChI=1/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h3,18-20,22H,1,4-16H2,2H3
> <INCHI_KEY>
LUIGTZGBXWZJAX-UHFFFAOYNA-N
> <FORMULA>
C19H36O4
> <MOLECULAR_WEIGHT>
328.493
> <EXACT_MASS>
328.261359639
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
40.69783606105817
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,4-dihydroxyheptadec-16-en-2-yl acetate
> <JCHEM_LOGP>
4.187435874999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.29251366077687
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.534980900808788
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7234304138092282
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
94.13089999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
1,4-dihydroxyheptadec-16-en-2-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$