PC-Compounds ::= {
{
id {
id cid 10429254
},
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 {
p,
f,
o,
o,
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,
1,
1,
3,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25
},
aid2 {
2,
3,
4,
7,
24,
6,
7,
26,
27,
8,
28,
29,
30,
31,
13,
32,
33,
10,
11,
34,
35,
12,
36,
37,
14,
38,
39,
15,
40,
41,
16,
42,
18,
43,
44,
45,
46,
17,
47,
20,
48,
49,
19,
50,
22,
51,
52,
23,
53,
23,
25,
54,
55,
25,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 3,
bottom 4,
below 7,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 42,
right 16,
rtop 17,
rbottom 47,
parity same,
type planar
},
planar {
left 14,
ltop 11,
lbottom 43,
right 18,
rtop 19,
rbottom 50,
parity same,
type planar
},
planar {
left 20,
ltop 17,
lbottom 53,
right 23,
rtop 21,
rbottom 57,
parity same,
type planar
},
planar {
left 22,
ltop 19,
lbottom 56,
right 25,
rtop 21,
rbottom 61,
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 {
{ 3732, 10, -3 },
{ 3232, 10, -3 },
{ 2866, 10, -3 },
{ 4232, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 80622, 10, -4 },
{ 49272, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 94651, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 63301, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 103312, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 80622, 10, -4 },
{ 103312, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 94651, 10, -4 }
},
y {
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 15, 10, -1 },
{ 1134, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -1475, 10, -3 },
{ -1475, 10, -3 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ 312, 10, -2 },
{ -231, 10, -2 },
{ -4631, 10, -4 },
{ -131, 10, -2 },
{ -15369, 10, -4 },
{ 231, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -312, 10, -2 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ 81, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -312, 10, -2 },
{ -81, 10, -2 },
{ 25369, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ -231, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
1
},
aid2 {
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 453, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 16
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07831020000000000000000000000000000000000000000
00000000000000000000001A080000280008008800020200000001108040204200800000002000
000808000000080000020001000000000080000800030000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,11Z,14Z)-1-[fluoro(methoxy)phosphoryl]icosa-5,8,11,
14-tetraene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,11Z,14Z)-1-[fluoro(methoxy)phosphoryl]eicosa-5,8,11
,14-tetraene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,11Z,14Z)-1-[fluoro(meth
oxy)phosphoryl]icosa-5,8,11,14-tetraene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,11Z,14Z)-1-[fluoro(methoxy)phosphoryl]icosa-5,8,11,
14-tetraene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,11Z,14Z)-1-[fluoranyl(methoxy)phosphoryl]icosa-5,8,
11,14-tetraene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,11Z,14Z)-1-[fluoro(methoxy)phosphoryl]eicosa-5,8,11
,14-tetraene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3
/b8-7-,11-10-,14-13-,17-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KWKZCGMJGHHOKJ-ZKWNWVNESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 69, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "370.24369555"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H36FO2P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "370.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(OC)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 263, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "370.24369555"
}
},
count {
heavy-atom 25,
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
}
}
}