PC-Compounds ::= {
{
id {
id cid 59755720
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
element {
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
15,
16,
17,
18,
18,
19,
19,
19,
20
},
aid2 {
8,
50,
21,
21,
5,
6,
22,
23,
7,
24,
25,
9,
26,
27,
13,
28,
29,
10,
14,
30,
16,
33,
18,
31,
32,
12,
17,
34,
35,
19,
36,
37,
38,
39,
40,
17,
41,
16,
20,
42,
43,
45,
44,
20,
46,
21,
47,
48,
49
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 10,
bottom 14,
below 30,
parity any,
type tetrahedral
},
planar {
left 9,
ltop 6,
lbottom 33,
right 16,
rtop 15,
rbottom 45,
parity same,
type planar
},
planar {
left 14,
ltop 8,
lbottom 41,
right 17,
rtop 44,
rbottom 11,
parity opposite,
type planar
},
planar {
left 18,
ltop 10,
lbottom 46,
right 20,
rtop 15,
rbottom 49,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 6538, 10, -3 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 2, 10, 0 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 },
{ 68671, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 77331, 10, -4 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 }
},
y {
{ -3595, 10, -3 },
{ -2095, 10, -3 },
{ -3595, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 905, 10, -3 },
{ 3405, 10, -3 },
{ -2595, 10, -3 },
{ 405, 10, -3 },
{ -2095, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ 3905, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ -2095, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ 24876, 10, -4 },
{ 17973, 10, -4 },
{ 18224, 10, -4 },
{ 25127, 10, -4 },
{ 3224, 10, -4 },
{ 10127, 10, -4 },
{ 39876, 10, -4 },
{ 32973, 10, -4 },
{ -2905, 10, -3 },
{ -162, 10, -2 },
{ -162, 10, -2 },
{ 715, 10, -3 },
{ -162, 10, -2 },
{ -162, 10, -2 },
{ -307, 10, -2 },
{ -307, 10, -2 },
{ 33681, 10, -4 },
{ 4215, 10, -3 },
{ 44419, 10, -4 },
{ -1475, 10, -3 },
{ -12027, 10, -4 },
{ -5124, 10, -4 },
{ -3215, 10, -3 },
{ -905, 10, -3 },
{ -3215, 10, -3 },
{ -162, 10, -2 },
{ -162, 10, -2 },
{ -2405, 10, -3 },
{ -3905, 10, -3 }
},
style {
annotation {
wavy
},
aid1 {
8
},
aid2 {
1
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 324, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 12
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000800141200010000500004C0000810038800000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-
trienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E,9Z,12Z)-7-oxidanyloctadeca-5,9,12-trienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-
13-16-18(20)21/h6-7,9,11-12,15,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b7
-6-,11-9-,15-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AYAXHHSGKZMBHR-XINQLHMASA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.21166978"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H29O3-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CCC(C=CCCCC(=O)[O-])O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C\C/C=C\CC(/C=C/CCCC(=O)[O-])O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 604, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.21166978"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}