PC-Compounds ::= {
{
id {
id cid 5281226
},
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
},
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,
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,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
29,
29,
29
},
aid2 {
27,
29,
27,
28,
59,
28,
7,
8,
14,
9,
10,
16,
12,
30,
15,
31,
13,
32,
19,
33,
17,
21,
23,
13,
34,
35,
36,
37,
38,
17,
39,
40,
41,
42,
43,
20,
22,
24,
20,
44,
45,
46,
47,
48,
49,
50,
51,
25,
52,
26,
53,
27,
54,
28,
55,
56,
57,
58
},
order {
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop 8,
lbottom 14,
right 7,
rtop 30,
rbottom 12,
parity opposite,
type planar
},
planar {
left 6,
ltop 10,
lbottom 16,
right 9,
rtop 32,
rbottom 13,
parity opposite,
type planar
},
planar {
left 8,
ltop 5,
lbottom 31,
right 15,
rtop 39,
rbottom 17,
parity opposite,
type planar
},
planar {
left 10,
ltop 6,
lbottom 33,
right 19,
rtop 44,
rbottom 20,
parity opposite,
type planar
},
planar {
left 11,
ltop 21,
lbottom 23,
right 17,
rtop 43,
rbottom 15,
parity opposite,
type planar
},
planar {
left 12,
ltop 7,
lbottom 34,
right 13,
rtop 35,
rbottom 9,
parity opposite,
type planar
},
planar {
left 18,
ltop 22,
lbottom 24,
right 20,
rtop 19,
rbottom 45,
parity same,
type planar
},
planar {
left 23,
ltop 11,
lbottom 52,
right 25,
rtop 54,
rbottom 27,
parity opposite,
type planar
},
planar {
left 24,
ltop 18,
lbottom 53,
right 26,
rtop 55,
rbottom 28,
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,
59
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 66592, 10, -4 },
{ 75252, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 57932, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 83913, 10, -4 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 106603, 10, -4 },
{ 4269, 10, -3 },
{ 115263, 10, -4 },
{ 23291, 10, -4 },
{ 144344, 10, -4 },
{ 146613, 10, -4 },
{ 138144, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -606, 10, -2 },
{ -456, 10, -2 },
{ 644, 10, -2 },
{ 644, 10, -2 },
{ -306, 10, -2 },
{ 44, 10, -2 },
{ -256, 10, -2 },
{ -406, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ -606, 10, -2 },
{ -156, 10, -2 },
{ -106, 10, -2 },
{ -256, 10, -2 },
{ -456, 10, -2 },
{ -6, 10, -2 },
{ -556, 10, -2 },
{ 344, 10, -2 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ -706, 10, -2 },
{ 294, 10, -2 },
{ -556, 10, -2 },
{ 444, 10, -2 },
{ -606, 10, -2 },
{ 494, 10, -2 },
{ -556, 10, -2 },
{ 594, 10, -2 },
{ -556, 10, -2 },
{ -287, 10, -2 },
{ -437, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ -137, 10, -2 },
{ -30969, 10, -4 },
{ -225, 10, -2 },
{ -20231, 10, -4 },
{ -425, 10, -2 },
{ 4769, 10, -4 },
{ -37, 10, -2 },
{ -5969, 10, -4 },
{ -587, 10, -2 },
{ 163, 10, -2 },
{ 325, 10, -2 },
{ -706, 10, -2 },
{ -768, 10, -2 },
{ -706, 10, -2 },
{ 34769, 10, -4 },
{ 263, 10, -2 },
{ 24031, 10, -4 },
{ -494, 10, -2 },
{ 475, 10, -2 },
{ -668, 10, -2 },
{ 463, 10, -2 },
{ -60969, 10, -4 },
{ -525, 10, -2 },
{ -50231, 10, -4 },
{ 706, 10, -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 { 823, 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 4
},
{
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 1
},
{
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 11
},
{
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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000C00808002020800000600880220D208000000002000
0008080000004808040000210000100000000008B1820000000000000000000000000000000000
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 "(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tet
ramethyl-20-oxo-icosa-2,4,6,8,10,12,14,16,18-nonaenoic acid"
},
{
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 "(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tet
ramethyl-20-oxoeicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid"
},
{
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 "(2E,4E,6E,8E,10E,12E
,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxo
icosa-2,4,6,8,10,12,14,16,18-nonaenoic acid"
},
{
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 "(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tet
ramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid"
},
{
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 "(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tet
ramethyl-20-oxidanylidene-icosa-2,4,6,8,10,12,14,16,18-nonaenoic acid"
},
{
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 "(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-keto-20-methoxy-4,8,1
3,17-tetramethyl-eicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7
-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9
+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RAFGELQLHMBRHD-SLEZCNMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 75, 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 "394.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=
C/C(=O)O"
},
{
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 { 636, 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 "394.21440943"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}