PC-Compounds ::= {
{
id {
id cid 53846674
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25
},
aid2 {
8,
38,
11,
17,
53,
24,
59,
24,
7,
10,
11,
26,
8,
13,
27,
9,
28,
11,
29,
30,
12,
31,
32,
14,
33,
34,
15,
35,
16,
36,
37,
17,
39,
19,
40,
41,
18,
42,
20,
43,
44,
21,
45,
46,
22,
47,
48,
24,
51,
52,
23,
49,
50,
25,
54,
55,
56,
57,
58
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 13,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 9,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 18,
below 42,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 7,
lbottom 35,
right 15,
rtop 17,
rbottom 39,
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
},
conformers {
{
x {
{ 119356, 10, -4 },
{ 90877, 10, -4 },
{ 101755, 10, -4 },
{ 25896, 10, -4 },
{ 31249, 10, -4 },
{ 93665, 10, -4 },
{ 101755, 10, -4 },
{ 109845, 10, -4 },
{ 106755, 10, -4 },
{ 84154, 10, -4 },
{ 96755, 10, -4 },
{ 76723, 10, -4 },
{ 101755, 10, -4 },
{ 67212, 10, -4 },
{ 110415, 10, -4 },
{ 59781, 10, -4 },
{ 110415, 10, -4 },
{ 119075, 10, -4 },
{ 5027, 10, -3 },
{ 119075, 10, -4 },
{ 42839, 10, -4 },
{ 127736, 10, -4 },
{ 127736, 10, -4 },
{ 33328, 10, -4 },
{ 136396, 10, -4 },
{ 92695, 10, -4 },
{ 9623, 10, -3 },
{ 110815, 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 },
{ 123963, 10, -4 },
{ 115784, 10, -4 },
{ 5687, 10, -3 },
{ 64666, 10, -4 },
{ 110415, 10, -4 },
{ 121196, 10, -4 },
{ 125181, 10, -4 },
{ 53181, 10, -4 },
{ 45384, 10, -4 },
{ 116955, 10, -4 },
{ 112969, 10, -4 },
{ 129856, 10, -4 },
{ 133841, 10, -4 },
{ 39928, 10, -4 },
{ 47724, 10, -4 },
{ 101755, 10, -4 },
{ 125615, 10, -4 },
{ 12163, 10, -3 },
{ 139496, 10, -4 },
{ 141765, 10, -4 },
{ 133296, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -21048, 10, -4 },
{ -41739, 10, -4 },
{ 11739, 10, -4 },
{ -38543, 10, -4 },
{ -2207, 10, -3 },
{ -24139, 10, -4 },
{ -18261, 10, -4 },
{ -24139, 10, -4 },
{ -33649, 10, -4 },
{ -21048, 10, -4 },
{ -33649, 10, -4 },
{ -2774, 10, -3 },
{ -8261, 10, -4 },
{ -2465, 10, -3 },
{ -3261, 10, -4 },
{ -31341, 10, -4 },
{ 6739, 10, -4 },
{ 11739, 10, -4 },
{ -28251, 10, -4 },
{ 21739, 10, -4 },
{ -34942, 10, -4 },
{ 26739, 10, -4 },
{ 36739, 10, -4 },
{ -31852, 10, -4 },
{ 41739, 10, -4 },
{ -18015, 10, -4 },
{ -15446, 10, -4 },
{ -18015, 10, -4 },
{ -39815, 10, -4 },
{ -34938, 10, -4 },
{ -15574, 10, -4 },
{ -17231, 10, -4 },
{ -33214, 10, -4 },
{ -31557, 10, -4 },
{ -5161, 10, -4 },
{ -19175, 10, -4 },
{ -20832, 10, -4 },
{ -25197, 10, -4 },
{ -6361, 10, -4 },
{ -36815, 10, -4 },
{ -35158, 10, -4 },
{ 12939, 10, -4 },
{ 5913, 10, -4 },
{ 12816, 10, -4 },
{ -22776, 10, -4 },
{ -24434, 10, -4 },
{ 27565, 10, -4 },
{ 20663, 10, -4 },
{ 20913, 10, -4 },
{ 27816, 10, -4 },
{ -40416, 10, -4 },
{ -38759, 10, -4 },
{ 17939, 10, -4 },
{ 42565, 10, -4 },
{ 35663, 10, -4 },
{ 3637, 10, -3 },
{ 44839, 10, -4 },
{ 47109, 10, -4 },
{ -36627, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
crossed,
wavy
},
aid1 {
6,
7,
8,
13,
17
},
aid2 {
10,
13,
1,
15,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 432, 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 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
00000000000000000000001A00000800000D14A080020208000002008800A0D208000000002000
0008080100000800141600010000500004E0000810038AC8E08E80000000000000000000000000
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-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclope
ntyl]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-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopen
tyl]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-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)
-5-oxocyclopentyl]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-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopen
tyl]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-[(1S,2R)-3-oxidanyl-5-oxidanylidene-2-(3-oxidanyloct-1-e
nyl)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-[(1S,2R)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-keto-cyclop
entyl]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/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19
(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/t
15?,16-,17+,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 "GMVPRGQOIOIIMI-DHADLLTHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "354.24062418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H34O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C=CC1C(CC(=O)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 "CCCCCC(C=C[C@@H]1[C@@H](C(=O)CC1O)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 { 948, 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 "354.24062418"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}