PC-Compounds ::= {
{
id {
id cid 5280884
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
9,
12,
46,
24,
54,
24,
6,
7,
8,
25,
9,
10,
26,
16,
27,
28,
11,
29,
11,
14,
30,
31,
13,
14,
32,
15,
33,
34,
35,
17,
36,
37,
19,
38,
18,
39,
40,
22,
41,
42,
20,
43,
21,
44,
45,
23,
47,
48,
49,
50,
51,
24,
52,
53
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 8,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 13,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
planar {
left 10,
ltop 6,
lbottom 30,
right 14,
rtop 35,
rbottom 12,
parity opposite,
type planar
},
planar {
left 16,
ltop 7,
lbottom 38,
right 19,
rtop 20,
rbottom 43,
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
},
conformers {
{
x {
{ 103299, 10, -4 },
{ 85698, 10, -4 },
{ 25896, 10, -4 },
{ 20544, 10, -4 },
{ 77608, 10, -4 },
{ 85698, 10, -4 },
{ 68097, 10, -4 },
{ 80698, 10, -4 },
{ 93788, 10, -4 },
{ 85698, 10, -4 },
{ 90698, 10, -4 },
{ 94358, 10, -4 },
{ 103018, 10, -4 },
{ 94358, 10, -4 },
{ 103018, 10, -4 },
{ 60666, 10, -4 },
{ 111679, 10, -4 },
{ 111679, 10, -4 },
{ 51155, 10, -4 },
{ 49076, 10, -4 },
{ 39565, 10, -4 },
{ 120339, 10, -4 },
{ 37486, 10, -4 },
{ 27976, 10, -4 },
{ 73224, 10, -4 },
{ 91222, 10, -4 },
{ 71008, 10, -4 },
{ 63211, 10, -4 },
{ 77054, 10, -4 },
{ 80328, 10, -4 },
{ 94342, 10, -4 },
{ 88989, 10, -4 },
{ 105139, 10, -4 },
{ 109124, 10, -4 },
{ 99727, 10, -4 },
{ 100898, 10, -4 },
{ 96912, 10, -4 },
{ 61955, 10, -4 },
{ 113799, 10, -4 },
{ 117784, 10, -4 },
{ 109558, 10, -4 },
{ 105573, 10, -4 },
{ 46548, 10, -4 },
{ 55272, 10, -4 },
{ 49939, 10, -4 },
{ 85698, 10, -4 },
{ 33369, 10, -4 },
{ 38702, 10, -4 },
{ 123439, 10, -4 },
{ 125708, 10, -4 },
{ 117239, 10, -4 },
{ 43682, 10, -4 },
{ 38349, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -25016, 10, -4 },
{ 7772, 10, -4 },
{ 6908, 10, -4 },
{ -9565, 10, -4 },
{ -28106, 10, -4 },
{ -22228, 10, -4 },
{ -25016, 10, -4 },
{ -37617, 10, -4 },
{ -28106, 10, -4 },
{ -12228, 10, -4 },
{ -37617, 10, -4 },
{ 2772, 10, -4 },
{ 7772, 10, -4 },
{ -7228, 10, -4 },
{ 17772, 10, -4 },
{ -31707, 10, -4 },
{ 22772, 10, -4 },
{ 32772, 10, -4 },
{ -28617, 10, -4 },
{ -18836, 10, -4 },
{ -15745, 10, -4 },
{ 37772, 10, -4 },
{ -5964, 10, -4 },
{ -2874, 10, -4 },
{ -3249, 10, -3 },
{ -19414, 10, -4 },
{ -19542, 10, -4 },
{ -21199, 10, -4 },
{ -42633, 10, -4 },
{ -9128, 10, -4 },
{ -42633, 10, -4 },
{ -328, 10, -4 },
{ 1946, 10, -4 },
{ 8848, 10, -4 },
{ -10328, 10, -4 },
{ 23598, 10, -4 },
{ 16695, 10, -4 },
{ -37772, 10, -4 },
{ 16946, 10, -4 },
{ 23848, 10, -4 },
{ 38598, 10, -4 },
{ 31695, 10, -4 },
{ -32766, 10, -4 },
{ -18619, 10, -4 },
{ -12696, 10, -4 },
{ 13972, 10, -4 },
{ -15962, 10, -4 },
{ -21885, 10, -4 },
{ 32402, 10, -4 },
{ 40872, 10, -4 },
{ 43141, 10, -4 },
{ -5748, 10, -4 },
{ 176, 10, -4 },
{ 8824, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up
},
aid1 {
5,
6,
12
},
aid2 {
7,
10,
2
}
}
}
}
}
},
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 { 476, 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 4
},
{
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 2
},
{
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 '00000371E07838000000000000000000000000000001000000000000
00000000000000000000001A00000800000D14A080020208000002008800A0D208000000002000
0008080100004800141200010000500004800008118388C0000E80000000000000000000000000
000000000000000000'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-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxo-cyclop
ent-2-en-1-yl]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-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxo-1-cycl
opent-2-enyl]-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-[(1S,5R)-5-[(E,3S
)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]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-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclope
nt-2-en-1-yl]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-[(1S,5R)-4-oxidanylidene-5-[(E,3S)-3-oxidanyloct-1-e
nyl]cyclopent-2-en-1-yl]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-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-keto-cyclo
pent-2-en-1-yl]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/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(1
8)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,1
4-13+/t16-,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 "UQOQENZZLBSFKO-POPPZSFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "334.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.4"
},
{
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)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=CC1=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 { 746, 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 "334.21440943"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}