PC-Compounds ::= {
{
id {
id cid 56848720
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
20,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
5,
39,
6,
40,
17,
54,
17,
6,
7,
25,
9,
26,
8,
27,
28,
29,
30,
31,
14,
32,
11,
12,
33,
34,
13,
35,
36,
17,
37,
38,
15,
41,
18,
42,
16,
43,
19,
44,
45,
22,
46,
21,
47,
21,
23,
48,
49,
50,
24,
51,
24,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 9,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 6,
lbottom 32,
right 14,
rtop 42,
rbottom 18,
parity opposite,
type planar
},
planar {
left 13,
ltop 11,
lbottom 41,
right 15,
rtop 16,
rbottom 43,
parity same,
type planar
},
planar {
left 18,
ltop 14,
lbottom 46,
right 22,
rtop 51,
rbottom 24,
parity opposite,
type planar
},
planar {
left 19,
ltop 16,
lbottom 47,
right 21,
rtop 20,
rbottom 50,
parity same,
type planar
},
planar {
left 23,
ltop 20,
lbottom 52,
right 24,
rtop 22,
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
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 100021, 10, -4 },
{ 80622, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 106412, 10, -4 },
{ 108681, 10, -4 },
{ 100212, 10, -4 },
{ 77331, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 108681, 10, -4 },
{ 9136, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 2, 10, 0 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 7404, 10, -3 }
},
y {
{ 2655, 10, -3 },
{ 1655, 10, -3 },
{ -4345, 10, -3 },
{ -2845, 10, -3 },
{ 3155, 10, -3 },
{ 2655, 10, -3 },
{ 4155, 10, -3 },
{ 4655, 10, -3 },
{ 3155, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ -2845, 10, -3 },
{ -1845, 10, -3 },
{ 2655, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -3345, 10, -3 },
{ 3155, 10, -3 },
{ 155, 10, -3 },
{ 1655, 10, -3 },
{ 1155, 10, -3 },
{ 2655, 10, -3 },
{ 2655, 10, -3 },
{ 3155, 10, -3 },
{ 3465, 10, -3 },
{ 2345, 10, -3 },
{ 47376, 10, -4 },
{ 40473, 10, -4 },
{ 41181, 10, -4 },
{ 4965, 10, -3 },
{ 51919, 10, -4 },
{ 3775, 10, -3 },
{ -19527, 10, -4 },
{ -12624, 10, -4 },
{ -8701, 10, -4 },
{ -8701, 10, -4 },
{ -27373, 10, -4 },
{ -34276, 10, -4 },
{ 2965, 10, -3 },
{ 1345, 10, -3 },
{ -2465, 10, -3 },
{ 2035, 10, -3 },
{ -1655, 10, -3 },
{ -4527, 10, -4 },
{ 2376, 10, -4 },
{ 3775, 10, -3 },
{ -155, 10, -3 },
{ 10724, 10, -4 },
{ 17627, 10, -4 },
{ 1465, 10, -3 },
{ 2035, 10, -3 },
{ 2965, 10, -3 },
{ 3775, 10, -3 },
{ -4655, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
5,
6
},
aid2 {
1,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 458, 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 3
},
{
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
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000809141200010000500004C0000990028800000000000000000000000000000000
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,13E,15E,17S,18S)-17,18-dihydroxyicosa-5,8,11,13
,15-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 "(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-dihydroxyeicosa-5,8,11,1
3,15-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 "(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-dihydroxyicosa-5,8,11,13,15-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 "(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-dihydroxyicosa-5,8,11,13
,15-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 "(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-bis(oxidanyl)icosa-5,8,1
1,13,15-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 "(5Z,8Z,11Z,13E,15E,17S,18S)-17,18-dihydroxyeicosa-5,8,11,1
3,15-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/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7
-9-11-13-15-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H
,23,24)/b5-3-,8-6-,11-9-,12-10+,16-14+/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 "WYCMUVNNXSREQB-PQUTTWIHSA-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 "334.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C(C=CC=CC=CCC=CCC=CCCCC(=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 "CC[C@@H]([C@H](/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=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 { 778, 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 "334.21440943"
}
},
count {
heavy-atom 24,
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
}
}
}