PC-Compounds ::= {
{
id {
id cid 56927874
},
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,
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,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
2,
9,
10,
16,
46,
23,
57,
26,
58,
26,
8,
9,
12,
27,
10,
13,
28,
11,
29,
11,
30,
31,
32,
14,
33,
34,
15,
35,
17,
36,
16,
37,
18,
38,
19,
39,
20,
40,
41,
22,
42,
43,
21,
44,
45,
23,
47,
48,
24,
49,
50,
25,
51,
26,
52,
53,
54,
55,
56
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 18,
bottom 15,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 21,
bottom 25,
below 51,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 35,
right 15,
rtop 37,
rbottom 16,
parity opposite,
type planar
},
planar {
left 14,
ltop 12,
lbottom 36,
right 17,
rtop 19,
rbottom 39,
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
},
conformers {
{
x {
{ 18102, 10, -4 },
{ 2069, 10, -3 },
{ 61085, 10, -4 },
{ 105159, 10, -4 },
{ 113525, 10, -4 },
{ 106205, 10, -4 },
{ 51827, 10, -4 },
{ 48407, 10, -4 },
{ 32092, 10, -4 },
{ 3468, 10, -3 },
{ 39458, 10, -4 },
{ 6089, 10, -3 },
{ 52633, 10, -4 },
{ 61762, 10, -4 },
{ 62595, 10, -4 },
{ 66821, 10, -4 },
{ 70825, 10, -4 },
{ 76783, 10, -4 },
{ 79016, 10, -4 },
{ 81009, 10, -4 },
{ 90971, 10, -4 },
{ 88079, 10, -4 },
{ 95197, 10, -4 },
{ 96271, 10, -4 },
{ 89462, 10, -4 },
{ 105334, 10, -4 },
{ 51416, 10, -4 },
{ 44087, 10, -4 },
{ 29892, 10, -4 },
{ 3688, 10, -3 },
{ 3628, 10, -3 },
{ 45589, 10, -4 },
{ 67066, 10, -4 },
{ 62495, 10, -4 },
{ 49077, 10, -4 },
{ 56683, 10, -4 },
{ 66151, 10, -4 },
{ 69441, 10, -4 },
{ 71365, 10, -4 },
{ 76243, 10, -4 },
{ 82772, 10, -4 },
{ 82572, 10, -4 },
{ 74632, 10, -4 },
{ 8155, 10, -3 },
{ 7502, 10, -3 },
{ 63706, 10, -4 },
{ 90431, 10, -4 },
{ 9696, 10, -3 },
{ 84523, 10, -4 },
{ 92463, 10, -4 },
{ 97818, 10, -4 },
{ 99827, 10, -4 },
{ 91887, 10, -4 },
{ 9454, 10, -3 },
{ 85905, 10, -4 },
{ 84383, 10, -4 },
{ 10778, 10, -3 },
{ 119145, 10, -4 }
},
y {
{ 16644, 10, -4 },
{ 6984, 10, -4 },
{ -21037, 10, -4 },
{ -33586, 10, -4 },
{ 25209, 10, -4 },
{ 40906, 10, -4 },
{ 15549, 10, -4 },
{ 6152, 10, -4 },
{ 21732, 10, -4 },
{ 12072, 10, -4 },
{ 31558, 10, -4 },
{ 19775, 10, -4 },
{ -2911, 10, -4 },
{ 29737, 10, -4 },
{ -3782, 10, -4 },
{ -12846, 10, -4 },
{ 33964, 10, -4 },
{ -13717, 10, -4 },
{ 28228, 10, -4 },
{ -2278, 10, -3 },
{ -23652, 10, -4 },
{ 32454, 10, -4 },
{ -32715, 10, -4 },
{ 26718, 10, -4 },
{ -40906, 10, -4 },
{ 30944, 10, -4 },
{ 21736, 10, -4 },
{ 1705, 10, -4 },
{ 29942, 10, -4 },
{ 3862, 10, -4 },
{ 36881, 10, -4 },
{ 32477, 10, -4 },
{ 20316, 10, -4 },
{ 13787, 10, -4 },
{ -799, 10, -3 },
{ 33294, 10, -4 },
{ 1296, 10, -4 },
{ -18465, 10, -4 },
{ 4014, 10, -3 },
{ -7541, 10, -4 },
{ -12112, 10, -4 },
{ 23149, 10, -4 },
{ 23844, 10, -4 },
{ -28956, 10, -4 },
{ -24385, 10, -4 },
{ -26656, 10, -4 },
{ -17475, 10, -4 },
{ -22047, 10, -4 },
{ 37533, 10, -4 },
{ 36838, 10, -4 },
{ -38334, 10, -4 },
{ 21639, 10, -4 },
{ 22334, 10, -4 },
{ -44462, 10, -4 },
{ -45985, 10, -4 },
{ -3735, 10, -3 },
{ -39205, 10, -4 },
{ 27829, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wavy
},
aid1 {
7,
8,
9,
10,
16,
23
},
aid2 {
12,
13,
29,
30,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 489, 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 6
},
{
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 3
},
{
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 12
},
{
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 '00000371F07838000000000000000000000000000001A20000002400
00000000000000000000001A00000C00000D14A08002020800000200880020D208000000002000
0008080100000800141200010000500005C000081003C8E0A40E80000000000000000000000000
00000084000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,
3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic 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 "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,
3-dioxabicyclo[2.2.1]heptan-5-yl]-5-heptenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,4S,5R,6R)-6-
[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5
-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,
3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-bis(oxidanyl)oct-1-enyl
]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,
3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic 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/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-1
9(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H
,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MTVPUJQVDLAVML-AHYYGCRPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 22, 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 "368.21988874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H32O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O
)O)OO2)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 { 962, 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 "368.21988874"
}
},
count {
heavy-atom 26,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}