PC-Compounds ::= {
{
id {
id cid 53481450
},
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,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22
},
aid2 {
16,
54,
23,
55,
23,
5,
6,
24,
25,
7,
26,
27,
8,
28,
29,
9,
30,
31,
12,
32,
33,
34,
35,
11,
14,
36,
37,
15,
38,
39,
13,
40,
18,
41,
42,
23,
43,
44,
19,
45,
20,
21,
46,
19,
22,
47,
48,
20,
49,
50,
51,
22,
52,
53
},
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 20,
bottom 21,
below 46,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 32,
right 12,
rtop 13,
rbottom 40,
parity same,
type planar
},
planar {
left 15,
ltop 11,
lbottom 45,
right 19,
rtop 17,
rbottom 50,
parity same,
type planar
},
planar {
left 18,
ltop 13,
lbottom 49,
right 20,
rtop 16,
rbottom 51,
parity same,
type planar
},
planar {
left 21,
ltop 16,
lbottom 52,
right 22,
rtop 17,
rbottom 53,
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 {
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 23291, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 31951, 10, -4 },
{ 85991, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 89282, 10, -4 }
},
y {
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -6, 10, -2 },
{ -27131, 10, -4 },
{ -356, 10, -2 },
{ -37869, 10, -4 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ 156, 10, -2 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ -6, 10, -2 },
{ 244, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ 306, 10, -2 },
{ 156, 10, -2 },
{ 387, 10, -2 },
{ 387, 10, -2 },
{ 306, 10, -2 },
{ 144, 10, -2 },
{ -387, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
16
},
aid2 {
1
}
}
}
}
}
},
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 { 392, 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 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 '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
000808010000080014120001000050000480000810038800000000000000000000000000000000
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,11Z,14Z)-10-hydroxyicosa-5,8,11,14-tetraenoic 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,11Z,14Z)-10-hydroxyeicosa-5,8,11,14-tetraenoic 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,11Z,14Z)-10-hydroxyicos
a-5,8,11,14-tetraenoic 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,11Z,14Z)-10-hydroxyicosa-5,8,11,14-tetraenoic 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,11Z,14Z)-10-oxidanylicosa-5,8,11,14-tetraenoic 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,11Z,14Z)-10-hydroxyeicosa-5,8,11,14-tetraenoic 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/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8
-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b
7-6-,9-8-,16-13-,17-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZUOCVLADVGGUGH-OVMCANAPSA-N"
},
{
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 "320.23514488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H32O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CC(C=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=C\C/C=C\C(/C=C\C/C=C\CCCC(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 575, 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 "320.23514488"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}