Mrv1533007131514022D
27 26 0 0 1 0 999 V2000
1.5395 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 2.4750 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
-0.6039 1.6500 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
0.1105 1.2375 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
0.1105 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
0.8250 0.0000 0.0000 C 0 0 2 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
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
0.1105 -1.2375 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
-1.3184 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 H 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
8 6 2 0 0 0 0
9 7 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
14 11 2 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 18 2 0 0 0 0
20 18 1 0 0 0 0
17 22 1 1 0 0 0
22 21 1 0 0 0 0
23 6 1 0 0 0 0
24 8 1 0 0 0 0
25 11 1 0 0 0 0
26 14 1 0 0 0 0
17 27 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0049802
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])[C@]([H])(CCCCCCCC(O)=O)OO
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1
> <INCHI_KEY>
JGUNZIWGNMQSBM-UINYOVNOSA-N
> <FORMULA>
C18H32O4
> <MOLECULAR_WEIGHT>
312.45
> <EXACT_MASS>
312.23005951
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
38.05740226768299
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid
> <ALOGPS_LOGP>
5.74
> <JCHEM_LOGP>
5.640401104666667
> <ALOGPS_LOGS>
-4.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.712374047588172
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745143435034
> <JCHEM_PKA_STRONGEST_BASIC>
-4.236807609084804
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
91.38449999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-HpODE
> <JCHEM_VEBER_RULE>
0
$$$$