PC-Compounds ::= {
{
id {
id cid 56847419
},
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,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25
},
aid2 {
5,
6,
16,
57,
26,
58,
26,
6,
7,
27,
8,
28,
9,
29,
30,
10,
31,
32,
33,
34,
35,
11,
36,
12,
37,
13,
38,
39,
14,
40,
15,
41,
20,
42,
43,
17,
21,
44,
18,
45,
46,
22,
47,
22,
23,
48,
49,
25,
51,
24,
50,
52,
26,
53,
54,
25,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 21,
below 44,
parity any,
type tetrahedral
},
planar {
left 10,
ltop 8,
lbottom 36,
right 11,
rtop 12,
rbottom 37,
parity same,
type planar
},
planar {
left 13,
ltop 12,
lbottom 40,
right 14,
rtop 15,
rbottom 41,
parity same,
type planar
},
planar {
left 18,
ltop 17,
lbottom 47,
right 22,
rtop 19,
rbottom 52,
parity same,
type planar
},
planar {
left 20,
ltop 15,
lbottom 51,
right 25,
rtop 24,
rbottom 56,
parity same,
type planar
},
planar {
left 21,
ltop 16,
lbottom 50,
right 24,
rtop 55,
rbottom 25,
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,
56,
57,
58
},
conformers {
{
x {
{ 6501, 10, -3 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 7001, 10, -3 },
{ 6001, 10, -3 },
{ 78671, 10, -4 },
{ 5135, 10, -3 },
{ 87331, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 74394, 10, -4 },
{ 55626, 10, -4 },
{ 82656, 10, -4 },
{ 74685, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 84231, 10, -4 },
{ 927, 10, -2 },
{ 90431, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 63301, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 85991, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 100021, 10, -4 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 7404, 10, -3 },
{ 111972, 10, -4 }
},
y {
{ -4743, 10, -3 },
{ -377, 10, -3 },
{ 4123, 10, -3 },
{ 4123, 10, -3 },
{ -3877, 10, -3 },
{ -3877, 10, -3 },
{ -3377, 10, -3 },
{ -3377, 10, -3 },
{ -3877, 10, -3 },
{ -3877, 10, -3 },
{ -3377, 10, -3 },
{ -2377, 10, -3 },
{ -1877, 10, -3 },
{ -877, 10, -3 },
{ -377, 10, -3 },
{ 623, 10, -3 },
{ 1123, 10, -3 },
{ 623, 10, -3 },
{ 2123, 10, -3 },
{ 623, 10, -3 },
{ 1123, 10, -3 },
{ 1123, 10, -3 },
{ 2623, 10, -3 },
{ 623, 10, -3 },
{ 1123, 10, -3 },
{ 3623, 10, -3 },
{ -43154, 10, -4 },
{ -43154, 10, -4 },
{ -2902, 10, -3 },
{ -2902, 10, -3 },
{ -2902, 10, -3 },
{ -2902, 10, -3 },
{ -44139, 10, -4 },
{ -4187, 10, -3 },
{ -334, 10, -2 },
{ -4497, 10, -3 },
{ -3687, 10, -3 },
{ -24846, 10, -4 },
{ -17944, 10, -4 },
{ -2187, 10, -3 },
{ -567, 10, -3 },
{ -9596, 10, -4 },
{ -2693, 10, -4 },
{ 313, 10, -3 },
{ 1598, 10, -3 },
{ 1598, 10, -3 },
{ 3, 10, -3 },
{ 27056, 10, -4 },
{ 20154, 10, -4 },
{ 1743, 10, -3 },
{ 933, 10, -3 },
{ 813, 10, -3 },
{ 20404, 10, -4 },
{ 27307, 10, -4 },
{ 3, 10, -3 },
{ 1743, 10, -3 },
{ -687, 10, -3 },
{ 4743, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
5,
6,
16
},
aid2 {
7,
8,
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 { 528, 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 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 '00000371F07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000808141200010002500004C0000890030000000000000000000000000000000000
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,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxy-octa
deca-4,8,10,13,16-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,8E,10Z,13Z,16Z)-18-(3-ethyl-2-oxiranyl)-7-hydroxyoctad
eca-4,8,10,13,16-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,8E,10Z,13Z,16Z)-18-
(3-ethyloxiran-2-yl)-7-hydroxyoctadeca-4,8,10,13,16-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,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxyoctad
eca-4,8,10,13,16-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,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-oxidanyl-oct
adeca-4,8,10,13,16-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,8E,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)-7-hydroxy-octa
deca-4,8,10,13,16-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/C22H32O4/c1-2-20-21(26-20)17-13-9-7-5-3-4-6-8-11-
15-19(23)16-12-10-14-18-22(24)25/h3,5-6,8-13,15,19-21,23H,2,4,7,14,16-18H2,1H3
,(H,24,25)/b5-3-,8-6-,12-10-,13-9-,15-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HLRMDTFBWRPVNS-LFQVYLJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 43, 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 "CCC1C(O1)CC=CCC=CCC=CC=CC(CC=CCCC(=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 "CCC1C(O1)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCC(=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 { 701, 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 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}