PC-Compounds ::= {
{
id {
id cid 445049
},
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
},
element {
o,
o,
o,
o,
o,
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,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
2,
8,
9,
15,
45,
25,
57,
25,
7,
8,
11,
26,
9,
12,
27,
10,
28,
10,
29,
30,
31,
13,
32,
33,
14,
34,
16,
35,
15,
36,
17,
37,
18,
38,
19,
39,
40,
21,
41,
42,
20,
43,
44,
22,
46,
47,
23,
48,
49,
24,
50,
51,
25,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 8,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 9,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 10,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 7,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 17,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 34,
right 14,
rtop 36,
rbottom 15,
parity opposite,
type planar
},
planar {
left 13,
ltop 11,
lbottom 35,
right 16,
rtop 18,
rbottom 38,
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
},
conformers {
{
x {
{ 19693, 10, -4 },
{ 22282, 10, -4 },
{ 62676, 10, -4 },
{ 115117, 10, -4 },
{ 107797, 10, -4 },
{ 53418, 10, -4 },
{ 49998, 10, -4 },
{ 33683, 10, -4 },
{ 36271, 10, -4 },
{ 41049, 10, -4 },
{ 62481, 10, -4 },
{ 54224, 10, -4 },
{ 63353, 10, -4 },
{ 64186, 10, -4 },
{ 68412, 10, -4 },
{ 72416, 10, -4 },
{ 78374, 10, -4 },
{ 80607, 10, -4 },
{ 826, 10, -2 },
{ 92562, 10, -4 },
{ 8967, 10, -3 },
{ 96788, 10, -4 },
{ 97862, 10, -4 },
{ 10675, 10, -3 },
{ 106925, 10, -4 },
{ 53007, 10, -4 },
{ 45678, 10, -4 },
{ 31483, 10, -4 },
{ 38471, 10, -4 },
{ 37871, 10, -4 },
{ 4718, 10, -3 },
{ 68658, 10, -4 },
{ 64086, 10, -4 },
{ 50668, 10, -4 },
{ 58274, 10, -4 },
{ 67742, 10, -4 },
{ 71032, 10, -4 },
{ 72956, 10, -4 },
{ 77834, 10, -4 },
{ 84363, 10, -4 },
{ 84164, 10, -4 },
{ 76223, 10, -4 },
{ 83141, 10, -4 },
{ 76612, 10, -4 },
{ 65297, 10, -4 },
{ 92022, 10, -4 },
{ 98551, 10, -4 },
{ 86114, 10, -4 },
{ 94054, 10, -4 },
{ 97329, 10, -4 },
{ 908, 10, -2 },
{ 101418, 10, -4 },
{ 93478, 10, -4 },
{ 107291, 10, -4 },
{ 112927, 10, -4 },
{ 10621, 10, -3 },
{ 120736, 10, -4 }
},
y {
{ 12983, 10, -4 },
{ 3324, 10, -4 },
{ -24697, 10, -4 },
{ 21549, 10, -4 },
{ 37246, 10, -4 },
{ 11889, 10, -4 },
{ 2492, 10, -4 },
{ 18072, 10, -4 },
{ 8412, 10, -4 },
{ 27898, 10, -4 },
{ 16115, 10, -4 },
{ -6571, 10, -4 },
{ 26077, 10, -4 },
{ -7442, 10, -4 },
{ -16506, 10, -4 },
{ 30304, 10, -4 },
{ -17377, 10, -4 },
{ 24568, 10, -4 },
{ -2644, 10, -3 },
{ -27312, 10, -4 },
{ 28794, 10, -4 },
{ -36375, 10, -4 },
{ 23058, 10, -4 },
{ -37246, 10, -4 },
{ 27284, 10, -4 },
{ 18076, 10, -4 },
{ -1955, 10, -4 },
{ 26282, 10, -4 },
{ 202, 10, -4 },
{ 33221, 10, -4 },
{ 28817, 10, -4 },
{ 16656, 10, -4 },
{ 10127, 10, -4 },
{ -1165, 10, -3 },
{ 29634, 10, -4 },
{ -2364, 10, -4 },
{ -22125, 10, -4 },
{ 3648, 10, -3 },
{ -11201, 10, -4 },
{ -15772, 10, -4 },
{ 19489, 10, -4 },
{ 20184, 10, -4 },
{ -32616, 10, -4 },
{ -28045, 10, -4 },
{ -30316, 10, -4 },
{ -21135, 10, -4 },
{ -25707, 10, -4 },
{ 33873, 10, -4 },
{ 33178, 10, -4 },
{ -42551, 10, -4 },
{ -37979, 10, -4 },
{ 17979, 10, -4 },
{ 18674, 10, -4 },
{ -3107, 10, -3 },
{ -37787, 10, -4 },
{ -43423, 10, -4 },
{ 24169, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
9,
15
},
aid2 {
11,
12,
28,
29,
3
}
}
}
}
}
},
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 { 459, 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 5
},
{
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 2
},
{
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 12
},
{
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 '00000371F07838000000000000000000000000000001A20000002400
00000000000000000000001A00000C00000D14A08002020800000200880020D208000000002000
0008080100000800141200010000500005C000081003C8C0A00E80000000000000000000000000
00000084000C000000'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 "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-di
oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic 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 "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-di
oxabicyclo[2.2.1]heptan-5-yl]-5-heptenoic 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 "(Z)-7-[(1R,4S,5R,6R)-6-
[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]
hept-5-enoic 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 "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-di
oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic 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 "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-oxidanyloct-1-enyl]-2,3-d
ioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic 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 "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-di
oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic 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/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17
)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H
,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YIBNHAJFJUQSRA-YNNPMVKQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "352.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O"
},
{
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@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)
O)OO2)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 { 76, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.22497412"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}