PC-Compounds ::= {
{
id {
id cid 70636583
},
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
},
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,
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,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24
},
aid2 {
7,
39,
22,
59,
23,
60,
23,
6,
7,
10,
25,
8,
12,
26,
9,
27,
9,
28,
29,
30,
31,
11,
32,
33,
13,
34,
35,
14,
36,
15,
37,
38,
16,
40,
17,
41,
42,
18,
43,
44,
20,
45,
46,
19,
47,
48,
21,
49,
50,
23,
51,
52,
22,
53,
54,
24,
55,
56,
57,
58
},
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,
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 5,
above 6,
top 10,
bottom 7,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 12,
bottom 8,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 5,
bottom 9,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 21,
bottom 24,
below 55,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 6,
lbottom 36,
right 14,
rtop 16,
rbottom 40,
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
},
conformers {
{
x {
{ 90877, 10, -4 },
{ 162377, 10, -4 },
{ 25896, 10, -4 },
{ 31249, 10, -4 },
{ 93665, 10, -4 },
{ 101755, 10, -4 },
{ 96755, 10, -4 },
{ 109845, 10, -4 },
{ 106755, 10, -4 },
{ 84154, 10, -4 },
{ 76723, 10, -4 },
{ 101755, 10, -4 },
{ 67212, 10, -4 },
{ 110415, 10, -4 },
{ 59781, 10, -4 },
{ 119075, 10, -4 },
{ 5027, 10, -3 },
{ 127736, 10, -4 },
{ 136396, 10, -4 },
{ 42839, 10, -4 },
{ 145056, 10, -4 },
{ 153716, 10, -4 },
{ 33328, 10, -4 },
{ 153716, 10, -4 },
{ 92695, 10, -4 },
{ 9623, 10, -3 },
{ 90631, 10, -4 },
{ 115509, 10, -4 },
{ 112945, 10, -4 },
{ 106107, 10, -4 },
{ 112819, 10, -4 },
{ 87065, 10, -4 },
{ 79268, 10, -4 },
{ 73812, 10, -4 },
{ 81608, 10, -4 },
{ 96385, 10, -4 },
{ 70123, 10, -4 },
{ 62326, 10, -4 },
{ 93399, 10, -4 },
{ 110415, 10, -4 },
{ 5687, 10, -3 },
{ 64666, 10, -4 },
{ 11509, 10, -3 },
{ 123061, 10, -4 },
{ 53181, 10, -4 },
{ 45384, 10, -4 },
{ 131721, 10, -4 },
{ 12375, 10, -3 },
{ 132411, 10, -4 },
{ 140381, 10, -4 },
{ 39928, 10, -4 },
{ 47724, 10, -4 },
{ 149041, 10, -4 },
{ 141071, 10, -4 },
{ 153716, 10, -4 },
{ 147516, 10, -4 },
{ 153716, 10, -4 },
{ 159916, 10, -4 },
{ 167746, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -19507, 10, -4 },
{ 18971, 10, -4 },
{ -16311, 10, -4 },
{ 162, 10, -4 },
{ -1907, 10, -4 },
{ 3971, 10, -4 },
{ -11417, 10, -4 },
{ -1907, 10, -4 },
{ -11417, 10, -4 },
{ 1184, 10, -4 },
{ -5508, 10, -4 },
{ 13971, 10, -4 },
{ -2418, 10, -4 },
{ 18971, 10, -4 },
{ -9109, 10, -4 },
{ 13971, 10, -4 },
{ -6019, 10, -4 },
{ 18971, 10, -4 },
{ 13971, 10, -4 },
{ -1271, 10, -3 },
{ 18971, 10, -4 },
{ 13971, 10, -4 },
{ -962, 10, -3 },
{ 3971, 10, -4 },
{ 4217, 10, -4 },
{ 6786, 10, -4 },
{ -10447, 10, -4 },
{ -4428, 10, -4 },
{ 3463, 10, -4 },
{ -17583, 10, -4 },
{ -12706, 10, -4 },
{ 6658, 10, -4 },
{ 5001, 10, -4 },
{ -10982, 10, -4 },
{ -9325, 10, -4 },
{ 17071, 10, -4 },
{ 3057, 10, -4 },
{ 14, 10, -2 },
{ -25171, 10, -4 },
{ 25171, 10, -4 },
{ -14583, 10, -4 },
{ -12926, 10, -4 },
{ 9222, 10, -4 },
{ 9222, 10, -4 },
{ -544, 10, -4 },
{ -2202, 10, -4 },
{ 23721, 10, -4 },
{ 23721, 10, -4 },
{ 9222, 10, -4 },
{ 9222, 10, -4 },
{ -18184, 10, -4 },
{ -16527, 10, -4 },
{ 23721, 10, -4 },
{ 23721, 10, -4 },
{ 20171, 10, -4 },
{ 3971, 10, -4 },
{ -2229, 10, -4 },
{ 3971, 10, -4 },
{ 15871, 10, -4 },
{ -14395, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
wavy
},
aid1 {
5,
6,
7,
22
},
aid2 {
10,
12,
1,
2
}
}
}
}
}
},
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 { 367, 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 4
},
{
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 13
},
{
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
00000000000000000000001A00000800000D14A08002020800000200880020D208000000002000
0008080100000800101200010000400004800008000388C8E08E80000000000000000000000000
00000080000C000000'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,5R)-2-hydroxy-5-[(Z)-7-hydroxyoct-1-enyl]cyclopenty
l]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,5R)-2-hydroxy-5-[(Z)-7-hydroxyoct-1-enyl]cyclopenty
l]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,5R)-2-hydroxy-5-[(Z)-7-hydroxy
oct-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,5R)-2-hydroxy-5-[(Z)-7-hydroxyoct-1-enyl]cyclopenty
l]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,5R)-2-oxidanyl-5-[(Z)-7-oxidanyloct-1-enyl]cyclopen
tyl]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,5R)-2-hydroxy-5-[(Z)-7-hydroxyoct-1-enyl]cyclopenty
l]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/C20H36O4/c1-16(21)10-6-2-3-7-11-17-14-15-19(22)18
(17)12-8-4-5-9-13-20(23)24/h7,11,16-19,21-22H,2-6,8-10,12-15H2,1H3,(H,23,24)/b
11-7-/t16?,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 "LYXHOZXFUAHLCT-DURFNEGXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 42, 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 "340.26135963"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H36O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CCCCC=CC1CCC(C1CCCCCCC(=O)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 "CC(CCCC/C=C\[C@H]1CCC([C@@H]1CCCCCCC(=O)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 { 778, 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 "340.26135963"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}