PC-Compounds ::= {
{
id {
id cid 11954042
},
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,
51,
52,
53,
54,
55,
56
},
element {
o,
o,
o,
o,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
5,
6,
10,
44,
24,
56,
24,
6,
7,
25,
8,
26,
11,
27,
28,
9,
29,
10,
30,
12,
31,
15,
32,
13,
33,
34,
14,
35,
36,
16,
37,
38,
17,
39,
18,
40,
41,
19,
42,
43,
45,
46,
47,
21,
48,
21,
22,
49,
50,
51,
23,
52,
53,
24,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 12,
bottom 9,
below 31,
parity counterclockwise,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 29,
right 9,
rtop 30,
rbottom 10,
parity opposite,
type planar
},
planar {
left 11,
ltop 7,
lbottom 32,
right 15,
rtop 17,
rbottom 39,
parity same,
type planar
},
planar {
left 19,
ltop 17,
lbottom 48,
right 21,
rtop 20,
rbottom 51,
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,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 94282, 10, -4 },
{ 63301, 10, -4 },
{ 107942, 10, -4 },
{ 125263, 10, -4 },
{ 99282, 10, -4 },
{ 89282, 10, -4 },
{ 107942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 116603, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 125263, 10, -4 },
{ 2866, 10, -3 },
{ 125263, 10, -4 },
{ 2, 10, 0 },
{ 133923, 10, -4 },
{ 125263, 10, -4 },
{ 133923, 10, -4 },
{ 125263, 10, -4 },
{ 116603, 10, -4 },
{ 116603, 10, -4 },
{ 103666, 10, -4 },
{ 84898, 10, -4 },
{ 111928, 10, -4 },
{ 103957, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 116603, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 130632, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 123142, 10, -4 },
{ 119157, 10, -4 },
{ 57932, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 139292, 10, -4 },
{ 119157, 10, -4 },
{ 123142, 10, -4 },
{ 139292, 10, -4 },
{ 131369, 10, -4 },
{ 127383, 10, -4 },
{ 110497, 10, -4 },
{ 114482, 10, -4 },
{ 107942, 10, -4 }
},
y {
{ -3993, 10, -3 },
{ -1627, 10, -3 },
{ 3373, 10, -3 },
{ 3373, 10, -3 },
{ -3127, 10, -3 },
{ -3127, 10, -3 },
{ -2627, 10, -3 },
{ -2627, 10, -3 },
{ -3127, 10, -3 },
{ -2627, 10, -3 },
{ -3127, 10, -3 },
{ -3127, 10, -3 },
{ -2627, 10, -3 },
{ -3127, 10, -3 },
{ -2627, 10, -3 },
{ -2627, 10, -3 },
{ -1627, 10, -3 },
{ -3127, 10, -3 },
{ -1127, 10, -3 },
{ 373, 10, -3 },
{ -127, 10, -3 },
{ 1373, 10, -3 },
{ 1873, 10, -3 },
{ 2873, 10, -3 },
{ -35654, 10, -4 },
{ -35654, 10, -4 },
{ -2152, 10, -3 },
{ -2152, 10, -3 },
{ -2007, 10, -3 },
{ -3747, 10, -3 },
{ -2317, 10, -3 },
{ -3747, 10, -3 },
{ -36019, 10, -4 },
{ -36019, 10, -4 },
{ -2152, 10, -3 },
{ -2152, 10, -3 },
{ -36019, 10, -4 },
{ -36019, 10, -4 },
{ -2937, 10, -3 },
{ -2152, 10, -3 },
{ -2152, 10, -3 },
{ -10444, 10, -4 },
{ -17346, 10, -4 },
{ -1317, 10, -3 },
{ -25901, 10, -4 },
{ -3437, 10, -3 },
{ -36639, 10, -4 },
{ -1437, 10, -3 },
{ 4807, 10, -4 },
{ -2096, 10, -4 },
{ 183, 10, -3 },
{ 12654, 10, -4 },
{ 19556, 10, -4 },
{ 19807, 10, -4 },
{ 12904, 10, -4 },
{ 3993, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wedge-down
},
aid1 {
5,
6,
10
},
aid2 {
7,
8,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 425, 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 4
},
{
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 2
},
{
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 14
},
{
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 '00000371F07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800141200210002500004C00008300388C0000000000000000000000000000000
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 "(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca
-5,8-dienoic acid"
},
{
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 "(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxiranyl]deca
-5,8-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[3-[(E,3S)-3-hydrox
yoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca
-5,8-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[3-[(E,3S)-3-oxidanyloct-1-enyl]oxiran-2-yl]dec
a-5,8-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca
-5,8-dienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-1
0-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)
/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GELFSVXLSDZDHE-YZSNCDGGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C=CC1C(O1)CC=CCC=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@@H](/C=C/C1C(O1)C/C=C\C/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 { 701, 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 "336.23005950"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}