PC-Compounds ::= {
{
id {
id cid 5283155
},
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,
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,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
20,
20,
21,
21,
22
},
aid2 {
12,
52,
23,
55,
23,
5,
6,
24,
25,
7,
26,
27,
8,
28,
29,
10,
30,
31,
11,
32,
11,
12,
33,
34,
35,
36,
37,
38,
15,
39,
14,
16,
40,
41,
17,
42,
43,
20,
44,
23,
45,
46,
19,
47,
19,
21,
48,
49,
50,
22,
51,
22,
53,
54
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 9,
bottom 15,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 32,
right 11,
rtop 9,
rbottom 38,
parity same,
type planar
},
planar {
left 15,
ltop 12,
lbottom 44,
right 20,
rtop 51,
rbottom 22,
parity opposite,
type planar
},
planar {
left 17,
ltop 14,
lbottom 47,
right 19,
rtop 18,
rbottom 50,
parity same,
type planar
},
planar {
left 21,
ltop 18,
lbottom 53,
right 22,
rtop 20,
rbottom 54,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 31951, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 45981, 10, -4 },
{ 68671, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 71962, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 111972, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 111972, 10, -4 },
{ 80622, 10, -4 },
{ 57932, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ 6, 10, -2 },
{ -494, 10, -2 },
{ -494, 10, -2 },
{ 306, 10, -2 },
{ 406, 10, -2 },
{ 256, 10, -2 },
{ 456, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 556, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ -294, 10, -2 },
{ -194, 10, -2 },
{ 156, 10, -2 },
{ -344, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ -44, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ 156, 10, -2 },
{ -444, 10, -2 },
{ 31677, 10, -4 },
{ 24774, 10, -4 },
{ 39523, 10, -4 },
{ 46426, 10, -4 },
{ 24523, 10, -4 },
{ 31426, 10, -4 },
{ 46677, 10, -4 },
{ 39774, 10, -4 },
{ 125, 10, -2 },
{ 20349, 10, -4 },
{ 20349, 10, -4 },
{ 556, 10, -2 },
{ 618, 10, -2 },
{ 556, 10, -2 },
{ 44, 10, -2 },
{ 75, 10, -2 },
{ -35226, 10, -4 },
{ -28323, 10, -4 },
{ -13574, 10, -4 },
{ -20477, 10, -4 },
{ 218, 10, -2 },
{ -28574, 10, -4 },
{ -35477, 10, -4 },
{ -175, 10, -2 },
{ 1677, 10, -4 },
{ -5226, 10, -4 },
{ -13, 10, -2 },
{ 44, 10, -2 },
{ -25, 10, -2 },
{ 137, 10, -2 },
{ 218, 10, -2 },
{ -556, 10, -2 }
},
style {
annotation {
wedge-up
},
aid1 {
12
},
aid2 {
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 392, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000808141200010000500004C0000890038800000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,10E,12S,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,10E,12S,14Z)-12-
hydroxyicosa-5,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,10E,12S,14Z)-12-oxidanylicosa-5,8,10,14-tetraenoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,10E,12S,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7
-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-
7-,11-8-,13-10-,17-14+/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZNHVWPKMFKADKW-LQWMCKPYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "320.23514488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "320.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 575, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "320.23514488"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}