PC-Compounds ::= {
{
id {
id cid 5467645
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
20,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28
},
aid2 {
9,
21,
10,
22,
17,
18,
19,
20,
21,
22,
11,
13,
29,
12,
14,
30,
15,
31,
32,
16,
33,
34,
19,
35,
36,
20,
37,
38,
17,
39,
40,
18,
41,
42,
23,
24,
25,
26,
27,
28,
28,
43,
27,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 11,
bottom 13,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 12,
bottom 14,
below 30,
parity any,
type tetrahedral
},
planar {
left 23,
ltop 17,
lbottom 43,
right 28,
rtop 52,
rbottom 22,
parity opposite,
type planar
},
planar {
left 24,
ltop 18,
lbottom 44,
right 27,
rtop 51,
rbottom 21,
parity opposite,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 40611, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 127023, 10, -4 },
{ 129292, 10, -4 },
{ 120823, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 80622, 10, -4 },
{ 63301, 10, -4 }
},
y {
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 37, 10, -2 },
{ -56, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -237, 10, -2 },
{ 63, 10, -2 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 },
{ 7869, 10, -4 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ 237, 10, -2 },
{ -63, 10, -2 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
9,
10
},
aid2 {
13,
14
}
}
}
}
}
},
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 { 641, 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 8
},
{
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 0
},
{
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 4
},
{
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 '00000371E0783C000000000000000000000000000000000000000000
00000000000000000000001A00000000000814A080020208000004008800A0D208000000002000
0008080100004800041600200002100004A0000821838A88808000000000000000000000000000
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 "(3E,11E)-8,16-diacetonyl-1,9-dioxacyclohexadeca-3,11-diene
-2,5,10,13-tetrone"
},
{
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 "(3E,11E)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11
-diene-2,5,10,13-tetrone"
},
{
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 "(3E,11E)-8,16-bis(2-oxopropyl)-1,9-dioxacycl
ohexadeca-3,11-diene-2,5,10,13-tetrone"
},
{
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 "(3E,11E)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11
-diene-2,5,10,13-tetrone"
},
{
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 "(3E,11E)-8,16-bis(2-oxidanylidenepropyl)-1,9-dioxacyclohex
adeca-3,11-diene-2,5,10,13-tetrone"
},
{
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 "(3E,11E)-8,16-diacetonyl-1,9-dioxacyclohexadeca-3,11-diene
-2,5,10,13-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H24O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-1
8(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,17-18H,3-4,7-8,11-12H2,1-2H3/
b9-5+,10-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CFDVIOQSLRJWSU-NXZHAISVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -2, 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 "392.14711772"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H24O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)CC1CCC(=O)C=CC(=O)OC(CCC(=O)C=CC(=O)O1)CC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)CC1OC(=O)/C=C/C(=O)CCC(OC(=O)/C=C/C(=O)CC1)CC(=O)C"
},
{
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 { 121, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.14711772"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}