PC-Compounds ::= {
{
id {
id cid 60034050
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
25
},
aid2 {
8,
40,
10,
41,
21,
54,
24,
55,
24,
7,
8,
26,
27,
9,
28,
29,
10,
30,
11,
31,
32,
12,
33,
13,
34,
35,
14,
36,
37,
38,
39,
15,
42,
16,
43,
19,
44,
18,
20,
45,
46,
24,
47,
48,
22,
49,
21,
50,
23,
25,
51,
25,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
planar {
left 12,
ltop 10,
lbottom 36,
right 14,
rtop 42,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 43,
right 16,
rtop 44,
rbottom 19,
parity opposite,
type planar
},
planar {
left 19,
ltop 16,
lbottom 49,
right 22,
rtop 25,
rbottom 51,
parity same,
type planar
},
planar {
left 20,
ltop 17,
lbottom 50,
right 21,
rtop 3,
rbottom 23,
parity same,
type planar
},
planar {
left 23,
ltop 21,
lbottom 52,
right 25,
rtop 53,
rbottom 22,
parity opposite,
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
},
conformers {
{
x {
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 141244, 10, -4 },
{ 106603, 10, -4 },
{ 149904, 10, -4 },
{ 97942, 10, -4 },
{ 158564, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 120632, 10, -4 },
{ 137258, 10, -4 },
{ 145229, 10, -4 },
{ 111972, 10, -4 },
{ 153889, 10, -4 },
{ 145919, 10, -4 },
{ 97942, 10, -4 },
{ 155464, 10, -4 },
{ 163933, 10, -4 },
{ 161664, 10, -4 },
{ 120632, 10, -4 },
{ 101233, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 63301, 10, -4 },
{ 31951, 10, -4 },
{ 49272, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 3905, 10, -3 },
{ 1405, 10, -3 },
{ -595, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ -1595, 10, -3 },
{ -2095, 10, -3 },
{ 2905, 10, -3 },
{ -595, 10, -3 },
{ -95, 10, -3 },
{ 2405, 10, -3 },
{ 905, 10, -3 },
{ -3095, 10, -3 },
{ 1405, 10, -3 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 3215, 10, -3 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 2095, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 3525, 10, -3 },
{ 18681, 10, -4 },
{ 2095, 10, -3 },
{ 29419, 10, -4 },
{ 4215, 10, -3 },
{ 1095, 10, -3 },
{ 1785, 10, -3 },
{ 3525, 10, -3 },
{ 1785, 10, -3 },
{ -21776, 10, -4 },
{ -14873, 10, -4 },
{ -15124, 10, -4 },
{ -22027, 10, -4 },
{ 3525, 10, -3 },
{ -285, 10, -3 },
{ 2715, 10, -3 },
{ 1215, 10, -3 },
{ 1095, 10, -3 },
{ -1215, 10, -3 },
{ -4215, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
8,
10
},
aid2 {
1,
2
}
}
}
}
}
},
charge 0,
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 { 5, 10, 2 }
},
{
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 5
},
{
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 4
},
{
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 13
},
{
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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002020
0008080100000809141200010000500004C00009900380C0A00000000000000000000000000000
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 "(4Z,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-4,6,8,1
0,12-pentaenoic 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 "(4Z,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-4,6,8,
10,12-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,6E,8Z,10E,12E,14
R,15S)-5,14,15-trihydroxyicosa-4,6,8,10,12-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-4,6,8,1
0,12-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,6E,8Z,10E,12E,14R,15S)-5,14,15-tris(oxidanyl)icosa-4,6
,8,10,12-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-4,6,8,
10,12-pentaenoic 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/C20H30O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-
12-17(21)13-11-16-20(24)25/h4-7,9-10,12-13,15,18-19,21-23H,2-3,8,11,14,16H2,1H
3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+,17-13-/t18-,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 "CACJRFQSBZXUPX-DWASMCBYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "350.20932405"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H30O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C(C=CC=CC=CC=CC(=CCCC(=O)O)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@@H](/C=C/C=C/C=C\C=C\C(=C\CCC(=O)O)\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 { 98, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.20932405"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}