PC-Compounds ::= {
{
id {
id cid 54690450
},
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
},
element {
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
18,
20,
8,
22,
13,
23,
14,
36,
17,
20,
8,
10,
11,
12,
14,
17,
20,
16,
24,
15,
25,
13,
26,
15,
16,
28,
27,
19,
19,
21,
29,
30,
31,
32,
33,
34,
35,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 17,
lbottom 20,
right 14,
rtop 4,
rbottom 16,
parity same,
type planar
},
planar {
left 10,
ltop 7,
lbottom 24,
right 16,
rtop 27,
rbottom 14,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 40611, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 23291, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 2866, 10, -3 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 }
},
y {
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 156, 10, -2 },
{ 63, 10, -2 },
{ 387, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 87, 10, -2 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
11,
12,
13
},
aid2 {
8,
11,
12,
15,
13,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 572, 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 6
},
{
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 1
},
{
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 4
},
{
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 '00000371E07838000000000000000000000000000000000000003040
00000000000000010000001A00000800000C04809802320E800006008802A0D208000208002020
000888010608C80C27368C311A82302025E01508B90780E02C0E20000008000800004000001000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(2,4-dimethoxyphenyl)-1-hydroxy-prop-2-enyli
dene]-6-methyl-pyran-2,4-dione"
},
{
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 "(3E)-3-[(E)-3-(2,4-dimethoxyphenyl)-1-hydroxyprop-2-enylid
ene]-6-methylpyran-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(2,4-dimethoxyphenyl)-1-hydrox
yprop-2-enylidene]-6-methylpyran-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(2,4-dimethoxyphenyl)-1-hydroxyprop-2-enylid
ene]-6-methylpyran-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(2,4-dimethoxyphenyl)-1-oxidanyl-prop-2-enyl
idene]-6-methyl-pyran-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(2,4-dimethoxyphenyl)-1-hydroxy-prop-2-enyli
dene]-6-methyl-pyran-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H16O6/c1-10-8-14(19)16(17(20)23-10)13(18)7-5-1
1-4-6-12(21-2)9-15(11)22-3/h4-9,18H,1-3H3/b7-5+,16-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HVTPLEUOPHMBKX-URRMXAJTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.09468823"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H16O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=O)C(=C(C=CC2=C(C=C(C=C2)OC)OC)O)C(=O)O1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=O)/C(=C(/C=C/C2=C(C=C(C=C2)OC)OC)\O)/C(=O)O1"
},
{
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 { 821, 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 "316.09468823"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}