Mrv2104 05262307592D
21 20 0 0 0 0 999 V2000
1.0121 -2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 -1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2526 1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7927 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3328 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1429 0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6830 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4931 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 -1.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0332 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7632 -0.0651 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 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 14 1 0 0 0 0
17 2 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 2 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336266
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(O)\C=C\C=C/C\C=C/CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/b5-3-,11-9-,15-13+
> <INCHI_KEY>
ILSZLGCGBGSHFR-CGLYFWTENA-N
> <FORMULA>
C18H30O3
> <MOLECULAR_WEIGHT>
294.435
> <EXACT_MASS>
294.219494826
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
35.921027755826714
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(9Z,12Z,14E)-16-hydroxyoctadeca-9,12,14-trienoic acid
> <JCHEM_LOGP>
4.829144070666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.606923431588807
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167381872043
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6585317889912912
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
91.15090000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z,14E)-16-hydroxyoctadeca-9,12,14-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$