PC-Compounds ::= {
{
id {
id cid 448457
},
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,
9,
11,
11,
11,
12,
12,
13,
13,
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,
24,
24,
24
},
aid2 {
8,
35,
10,
15,
49,
25,
57,
25,
7,
8,
11,
26,
10,
12,
27,
9,
28,
10,
29,
30,
13,
31,
32,
14,
33,
17,
34,
15,
36,
16,
37,
18,
38,
39,
19,
40,
20,
41,
42,
21,
43,
44,
22,
45,
46,
23,
47,
48,
24,
50,
51,
25,
52,
53,
54,
55,
56
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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 10,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 9,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 16,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 33,
right 14,
rtop 36,
rbottom 15,
parity opposite,
type planar
},
planar {
left 13,
ltop 11,
lbottom 34,
right 17,
rtop 19,
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
},
conformers {
{
x {
{ 7482, 10, -3 },
{ 103299, 10, -4 },
{ 85698, 10, -4 },
{ 25896, 10, -4 },
{ 20544, 10, -4 },
{ 77608, 10, -4 },
{ 85698, 10, -4 },
{ 80698, 10, -4 },
{ 90698, 10, -4 },
{ 93788, 10, -4 },
{ 68097, 10, -4 },
{ 85698, 10, -4 },
{ 60666, 10, -4 },
{ 94358, 10, -4 },
{ 94358, 10, -4 },
{ 103018, 10, -4 },
{ 51155, 10, -4 },
{ 103018, 10, -4 },
{ 49076, 10, -4 },
{ 111679, 10, -4 },
{ 39565, 10, -4 },
{ 111679, 10, -4 },
{ 37486, 10, -4 },
{ 120339, 10, -4 },
{ 27976, 10, -4 },
{ 73224, 10, -4 },
{ 91222, 10, -4 },
{ 83512, 10, -4 },
{ 9005, 10, -3 },
{ 96762, 10, -4 },
{ 71008, 10, -4 },
{ 63211, 10, -4 },
{ 80328, 10, -4 },
{ 61955, 10, -4 },
{ 77342, 10, -4 },
{ 99727, 10, -4 },
{ 88989, 10, -4 },
{ 105139, 10, -4 },
{ 109124, 10, -4 },
{ 46548, 10, -4 },
{ 100898, 10, -4 },
{ 96912, 10, -4 },
{ 55272, 10, -4 },
{ 49939, 10, -4 },
{ 113799, 10, -4 },
{ 117784, 10, -4 },
{ 33369, 10, -4 },
{ 38702, 10, -4 },
{ 85698, 10, -4 },
{ 109558, 10, -4 },
{ 105573, 10, -4 },
{ 43682, 10, -4 },
{ 38349, 10, -4 },
{ 123439, 10, -4 },
{ 125708, 10, -4 },
{ 117239, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -38907, 10, -4 },
{ -18216, 10, -4 },
{ 14571, 10, -4 },
{ 13707, 10, -4 },
{ -2766, 10, -4 },
{ -21307, 10, -4 },
{ -15429, 10, -4 },
{ -30817, 10, -4 },
{ -30817, 10, -4 },
{ -21307, 10, -4 },
{ -18216, 10, -4 },
{ -5429, 10, -4 },
{ -24908, 10, -4 },
{ -429, 10, -4 },
{ 9571, 10, -4 },
{ 14571, 10, -4 },
{ -21818, 10, -4 },
{ 24571, 10, -4 },
{ -12036, 10, -4 },
{ 29571, 10, -4 },
{ -8946, 10, -4 },
{ 39571, 10, -4 },
{ 836, 10, -4 },
{ 44571, 10, -4 },
{ 3926, 10, -4 },
{ -25691, 10, -4 },
{ -12614, 10, -4 },
{ -36341, 10, -4 },
{ -36983, 10, -4 },
{ -32106, 10, -4 },
{ -12742, 10, -4 },
{ -14399, 10, -4 },
{ -2329, 10, -4 },
{ -30972, 10, -4 },
{ -44571, 10, -4 },
{ -3529, 10, -4 },
{ 6471, 10, -4 },
{ 8745, 10, -4 },
{ 15648, 10, -4 },
{ -25966, 10, -4 },
{ 30397, 10, -4 },
{ 23495, 10, -4 },
{ -1182, 10, -3 },
{ -5896, 10, -4 },
{ 23745, 10, -4 },
{ 30648, 10, -4 },
{ -9162, 10, -4 },
{ -15086, 10, -4 },
{ 20771, 10, -4 },
{ 45397, 10, -4 },
{ 38495, 10, -4 },
{ 1052, 10, -4 },
{ 6975, 10, -4 },
{ 39202, 10, -4 },
{ 47671, 10, -4 },
{ 49941, 10, -4 },
{ 15623, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
6,
7,
8,
15
},
aid2 {
11,
12,
1,
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 { 469, 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 3
},
{
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 '00000371F07838000000000000000000000000000001800000000000
00000000000000000000001A00000800000D14A080020208000002008800A0D208000000002000
0008080100000800141600010000500004A0000810038AC8A00E80000000000000000000000000
00000080000C000000'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,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]
-3-oxo-cyclopentyl]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,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]
-3-oxocyclopentyl]-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,2R,5S)-5-hydroxy-2-
[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]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,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]
-3-oxocyclopentyl]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,2R,5S)-5-oxidanyl-3-oxidanylidene-2-[(E,3S)-3-o
xidanyloct-1-enyl]cyclopentyl]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,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]
-3-keto-cyclopentyl]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(22)14-19
(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H
,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BHMBVRSPMRCCGG-OUTUXVNYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)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]([C@H](CC1=O)O)C/C=C\CCCC(=O)
O)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 { 948, 10, -1 }
},
{
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 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}