PC-Compounds ::= {
{
id {
id cid 70637025
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25
},
aid2 {
8,
37,
9,
40,
24,
60,
24,
25,
61,
7,
8,
11,
26,
9,
13,
27,
10,
28,
10,
29,
30,
31,
12,
32,
33,
14,
34,
35,
15,
36,
16,
38,
39,
17,
41,
18,
42,
43,
19,
44,
45,
21,
46,
47,
20,
48,
49,
22,
50,
51,
24,
52,
53,
23,
54,
55,
25,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
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 13,
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
},
planar {
left 13,
ltop 7,
lbottom 36,
right 15,
rtop 17,
rbottom 41,
parity any,
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 {
{ 127577, 10, -4 },
{ 99098, 10, -4 },
{ 144617, 10, -4 },
{ 127297, 10, -4 },
{ 24608, 10, -4 },
{ 109976, 10, -4 },
{ 101886, 10, -4 },
{ 118066, 10, -4 },
{ 104976, 10, -4 },
{ 114976, 10, -4 },
{ 109976, 10, -4 },
{ 118637, 10, -4 },
{ 92376, 10, -4 },
{ 118637, 10, -4 },
{ 84944, 10, -4 },
{ 127297, 10, -4 },
{ 75434, 10, -4 },
{ 127297, 10, -4 },
{ 68002, 10, -4 },
{ 58492, 10, -4 },
{ 135957, 10, -4 },
{ 5106, 10, -3 },
{ 4155, 10, -3 },
{ 135957, 10, -4 },
{ 34118, 10, -4 },
{ 104452, 10, -4 },
{ 100916, 10, -4 },
{ 119036, 10, -4 },
{ 98853, 10, -4 },
{ 114328, 10, -4 },
{ 121041, 10, -4 },
{ 107856, 10, -4 },
{ 10387, 10, -3 },
{ 120757, 10, -4 },
{ 124742, 10, -4 },
{ 91087, 10, -4 },
{ 132185, 10, -4 },
{ 116516, 10, -4 },
{ 112531, 10, -4 },
{ 10162, 10, -3 },
{ 86233, 10, -4 },
{ 129417, 10, -4 },
{ 133403, 10, -4 },
{ 78344, 10, -4 },
{ 70548, 10, -4 },
{ 125176, 10, -4 },
{ 121191, 10, -4 },
{ 65091, 10, -4 },
{ 72888, 10, -4 },
{ 61402, 10, -4 },
{ 53606, 10, -4 },
{ 138078, 10, -4 },
{ 142063, 10, -4 },
{ 48149, 10, -4 },
{ 55946, 10, -4 },
{ 4446, 10, -3 },
{ 36664, 10, -4 },
{ 31207, 10, -4 },
{ 39004, 10, -4 },
{ 144617, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -21316, 10, -4 },
{ -42007, 10, -4 },
{ 41471, 10, -4 },
{ 41471, 10, -4 },
{ -35721, 10, -4 },
{ -18529, 10, -4 },
{ -24407, 10, -4 },
{ -24407, 10, -4 },
{ -33917, 10, -4 },
{ -33917, 10, -4 },
{ -8529, 10, -4 },
{ -3529, 10, -4 },
{ -21316, 10, -4 },
{ 6471, 10, -4 },
{ -28008, 10, -4 },
{ 11471, 10, -4 },
{ -24918, 10, -4 },
{ 21471, 10, -4 },
{ -31609, 10, -4 },
{ -28519, 10, -4 },
{ 26471, 10, -4 },
{ -3521, 10, -3 },
{ -3212, 10, -3 },
{ 36471, 10, -4 },
{ -38811, 10, -4 },
{ -15714, 10, -4 },
{ -18283, 10, -4 },
{ -18283, 10, -4 },
{ -32947, 10, -4 },
{ -40083, 10, -4 },
{ -35206, 10, -4 },
{ -2703, 10, -4 },
{ -9605, 10, -4 },
{ -9355, 10, -4 },
{ -2452, 10, -4 },
{ -15252, 10, -4 },
{ -25465, 10, -4 },
{ 12297, 10, -4 },
{ 5395, 10, -4 },
{ -47671, 10, -4 },
{ -34072, 10, -4 },
{ 5645, 10, -4 },
{ 12548, 10, -4 },
{ -19443, 10, -4 },
{ -211, 10, -2 },
{ 27297, 10, -4 },
{ 20395, 10, -4 },
{ -37083, 10, -4 },
{ -35426, 10, -4 },
{ -23044, 10, -4 },
{ -24702, 10, -4 },
{ 20645, 10, -4 },
{ 27548, 10, -4 },
{ -40684, 10, -4 },
{ -39027, 10, -4 },
{ -26646, 10, -4 },
{ -28303, 10, -4 },
{ -44285, 10, -4 },
{ -42628, 10, -4 },
{ 47671, 10, -4 },
{ -3987, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
crossed
},
aid1 {
6,
7,
8,
9,
13
},
aid2 {
11,
13,
1,
2,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 382, 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 5
},
{
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 4
},
{
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 14
},
{
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 '00000371F07838000000000000000000000000000001800000000000
00000000000000000000001A00000800000D14A08002000800000200880020D208000000002000
0008080100000800101200010000400005C000080003C8C8E08E80000000000000000000000000
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 "7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cycl
opentyl]heptanoic 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 "7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cycl
opentyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5S)-3,5-dihydroxy
-2-(8-hydroxyoct-1-enyl)cyclopentyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cycl
opentyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-(8-oxidanyloct-1-enyl
)cyclopentyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(8-hydroxyoct-1-enyl)cycl
opentyl]enanthic 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/C20H36O5/c21-14-10-6-2-1-3-7-11-16-17(19(23)15-18
(16)22)12-8-4-5-9-13-20(24)25/h7,11,16-19,21-23H,1-6,8-10,12-15H2,(H,24,25)/t1
6-,17-,18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XJRDILZBNUHQTE-MKXGPGLRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "356.25627424"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H36O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(C(C(C1O)C=CCCCCCCO)CCCCCCC(=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 "C1[C@@H]([C@@H]([C@H]([C@@H]1O)C=CCCCCCCO)CCCCCCC(=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 { 98, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.25627424"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}