Mrv2104 05262315312D
24 23 0 0 0 0 999 V2000
-5.6052 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
15 14 2 0 0 0 0
16 11 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 12 1 0 0 0 0
18 17 1 0 0 0 0
19 13 1 0 0 0 0
20 16 1 0 0 0 0
21 17 2 0 0 0 0
22 19 2 0 0 0 0
23 19 1 0 0 0 0
24 2 1 0 0 0 0
24 18 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337908
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC
> <INCHI_IDENTIFIER>
InChI=1/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
> <INCHI_KEY>
VFSWPXFUIZSPGW-CCEZHUSRNA-N
> <FORMULA>
C19H34O5
> <MOLECULAR_WEIGHT>
342.476
> <EXACT_MASS>
342.240624195
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
40.816358850915385
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
> <JCHEM_LOGP>
4.505575387999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.8512859823665
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745184178927
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8638475113256012
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
95.77919999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$