PC-Compounds ::= {
{
id {
id cid 57685064
},
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,
57,
58
},
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,
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,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
5,
33,
6,
35,
26,
58,
26,
6,
7,
27,
9,
28,
8,
29,
30,
10,
31,
12,
32,
11,
34,
13,
36,
37,
14,
38,
39,
40,
41,
21,
42,
17,
18,
43,
44,
19,
22,
45,
46,
26,
47,
48,
19,
49,
50,
23,
24,
51,
52,
25,
54,
23,
53,
55,
25,
56,
57
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 5,
bottom 9,
below 28,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 7,
lbottom 31,
right 10,
rtop 11,
rbottom 34,
parity same,
type planar
},
planar {
left 9,
ltop 6,
lbottom 32,
right 12,
rtop 38,
rbottom 14,
parity opposite,
type planar
},
planar {
left 14,
ltop 12,
lbottom 42,
right 21,
rtop 54,
rbottom 25,
parity opposite,
type planar
},
planar {
left 18,
ltop 15,
lbottom 49,
right 19,
rtop 16,
rbottom 50,
parity same,
type planar
},
planar {
left 22,
ltop 16,
lbottom 53,
right 23,
rtop 20,
rbottom 55,
parity same,
type planar
},
planar {
left 24,
ltop 20,
lbottom 56,
right 25,
rtop 21,
rbottom 57,
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,
57,
58
},
conformers {
{
x {
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 129292, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 100021, 10, -4 },
{ 80622, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 100021, 10, -4 },
{ 126002, 10, -4 },
{ 80622, 10, -4 },
{ 114526, 10, -4 },
{ 118512, 10, -4 },
{ 68671, 10, -4 },
{ 126192, 10, -4 },
{ 134662, 10, -4 },
{ 132392, 10, -4 },
{ 6001, 10, -3 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 2, 10, 0 },
{ 5135, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 }
},
y {
{ 3905, 10, -3 },
{ 1405, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 1405, 10, -3 },
{ 2405, 10, -3 },
{ 905, 10, -3 },
{ 2905, 10, -3 },
{ -1595, 10, -3 },
{ -595, 10, -3 },
{ -2095, 10, -3 },
{ -2095, 10, -3 },
{ -1595, 10, -3 },
{ 1405, 10, -3 },
{ 2405, 10, -3 },
{ -95, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ -3095, 10, -3 },
{ 3215, 10, -3 },
{ 2095, 10, -3 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 3525, 10, -3 },
{ 3525, 10, -3 },
{ 4215, 10, -3 },
{ 2715, 10, -3 },
{ 1095, 10, -3 },
{ 15127, 10, -4 },
{ 8224, 10, -4 },
{ 1785, 10, -3 },
{ 3681, 10, -4 },
{ 595, 10, -3 },
{ 14419, 10, -4 },
{ 3525, 10, -3 },
{ -112, 10, -2 },
{ -112, 10, -2 },
{ -7027, 10, -4 },
{ -124, 10, -4 },
{ -22027, 10, -4 },
{ -15124, 10, -4 },
{ -2715, 10, -3 },
{ -1905, 10, -3 },
{ 8224, 10, -4 },
{ 15127, 10, -4 },
{ -405, 10, -3 },
{ 1785, 10, -3 },
{ 1215, 10, -3 },
{ 2715, 10, -3 },
{ 3525, 10, -3 },
{ -4215, 10, -3 }
},
style {
annotation {
wedge-down,
wavy
},
aid1 {
5,
6
},
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 { 524, 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 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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000809141200010000500004C0000990020000000000000000000000000000000000
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,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,1
2,14,19-hexaenoic 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,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,1
2,14,19-hexaenoic 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,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic 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,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,1
2,14,19-hexaenoic 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,7Z,10Z,12E,14E,17R,19Z)-16,17-bis(oxidanyl)docosa-4,7,
10,12,14,19-hexaenoic 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,7Z,10Z,12E,14E,17R,19Z)-16,17-dihydroxydocosa-4,7,10,1
2,14,19-hexaenoic 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/C22H32O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6
-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,10-15,18,20-21,23-24H,2,4,9,16-17,19H2,1H
3,(H,25,26)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RHERWTKCXOXCNX-NOLRWBKGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 42, 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 "360.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC(C(C=CC=CC=CCC=CCC=CCCC(=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=C\C[C@H](C(/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=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 "360.23005950"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 6,
bond-chiral-def 6,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}