PC-Compounds ::= {
{
id {
id cid 60053064
},
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,
59,
60,
61
},
element {
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
21,
21,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
7,
46,
25,
61,
25,
5,
6,
26,
27,
7,
28,
29,
8,
30,
31,
9,
32,
13,
33,
34,
12,
35,
11,
12,
36,
37,
14,
38,
39,
40,
41,
42,
43,
15,
44,
45,
16,
47,
17,
48,
18,
49,
50,
20,
51,
20,
22,
52,
53,
54,
23,
24,
55,
56,
23,
57,
58,
25,
59,
60
},
order {
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 9,
bottom 5,
below 32,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 35,
right 12,
rtop 40,
rbottom 10,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 47,
right 16,
rtop 17,
rbottom 48,
parity same,
type planar
},
planar {
left 18,
ltop 17,
lbottom 51,
right 20,
rtop 19,
rbottom 54,
parity same,
type planar
},
planar {
left 22,
ltop 19,
lbottom 57,
right 23,
rtop 21,
rbottom 58,
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,
59,
60,
61
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 68671, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 71962, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 80622, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 57932, 10, -4 },
{ 115263, 10, -4 },
{ 129292, 10, -4 },
{ 121803, 10, -4 },
{ 117817, 10, -4 },
{ 137953, 10, -4 },
{ 117817, 10, -4 },
{ 121803, 10, -4 },
{ 137953, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 129292, 10, -4 },
{ 115263, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ -3155, 10, -3 },
{ 2845, 10, -3 },
{ 1345, 10, -3 },
{ -2155, 10, -3 },
{ -1655, 10, -3 },
{ -1655, 10, -3 },
{ -2155, 10, -3 },
{ -2155, 10, -3 },
{ -1655, 10, -3 },
{ -1655, 10, -3 },
{ -2155, 10, -3 },
{ -2155, 10, -3 },
{ -1655, 10, -3 },
{ -1655, 10, -3 },
{ -2155, 10, -3 },
{ -1655, 10, -3 },
{ -655, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ 845, 10, -3 },
{ 2345, 10, -3 },
{ 2345, 10, -3 },
{ 2845, 10, -3 },
{ 2845, 10, -3 },
{ 2345, 10, -3 },
{ -263, 10, -2 },
{ -263, 10, -2 },
{ -118, 10, -2 },
{ -118, 10, -2 },
{ -118, 10, -2 },
{ -118, 10, -2 },
{ -2465, 10, -3 },
{ -263, 10, -2 },
{ -263, 10, -2 },
{ -1035, 10, -3 },
{ -118, 10, -2 },
{ -118, 10, -2 },
{ -263, 10, -2 },
{ -263, 10, -2 },
{ -2775, 10, -3 },
{ -11181, 10, -4 },
{ -1345, 10, -3 },
{ -21919, 10, -4 },
{ -118, 10, -2 },
{ -118, 10, -2 },
{ -3465, 10, -3 },
{ -2775, 10, -3 },
{ -1965, 10, -3 },
{ -724, 10, -4 },
{ -7627, 10, -4 },
{ -465, 10, -3 },
{ 14527, 10, -4 },
{ 7624, 10, -4 },
{ 1155, 10, -3 },
{ 187, 10, -2 },
{ 187, 10, -2 },
{ 2655, 10, -3 },
{ 3465, 10, -3 },
{ 332, 10, -2 },
{ 332, 10, -2 },
{ 3465, 10, -3 }
},
style {
annotation {
wedge-down
},
aid1 {
7
},
aid2 {
1
}
}
}
}
}
},
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 { 419, 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 16
},
{
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
0008080100000800141200010000500004800008100380C0000000000000000000000000000000
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,15E,17R)-17-hydroxydocosa-4,7,10,15-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 "(4Z,7Z,10Z,15E,17R)-17-hydroxydocosa-4,7,10,15-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 "(4Z,7Z,10Z,15E,17R)-17-
hydroxydocosa-4,7,10,15-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 "(4Z,7Z,10Z,15E,17R)-17-hydroxydocosa-4,7,10,15-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 "(4Z,7Z,10Z,15E,17R)-17-oxidanyldocosa-4,7,10,15-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 "(4Z,7Z,10Z,15E,17R)-17-hydroxydocosa-4,7,10,15-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/C22H36O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6
-8-10-12-14-17-20-22(24)25/h5-8,12,14,16,19,21,23H,2-4,9-11,13,15,17-18,20H2,1
H3,(H,24,25)/b7-5-,8-6-,14-12-,19-16+/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FYCITTHUNGFLBC-OYZTUOATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 58, 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 "348.26644501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H36O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C=CCCCC=CCC=CCC=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 "CCCCC[C@H](/C=C/CCC/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 { 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 "348.26644501"
}
},
count {
heavy-atom 25,
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
}
}
}