PC-Compounds ::= {
{
id {
id cid 54690452
},
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
},
element {
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
15,
16,
16,
17,
18,
18,
19,
21,
21,
21,
22,
22,
22
},
aid2 {
16,
20,
12,
22,
9,
32,
11,
33,
15,
20,
9,
10,
13,
11,
15,
20,
12,
14,
23,
14,
18,
19,
24,
25,
17,
17,
21,
26,
19,
27,
28,
29,
30,
31,
34,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 15,
lbottom 20,
right 11,
rtop 4,
rbottom 14,
parity same,
type planar
},
planar {
left 10,
ltop 7,
lbottom 23,
right 14,
rtop 25,
rbottom 11,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 40611, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 }
},
y {
{ -3, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 131, 10, -2 },
{ 38, 10, -2 },
{ -31, 10, -2 },
{ -331, 10, -2 },
{ 281, 10, -2 },
{ 119, 10, -2 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 362, 10, -2 },
{ 62, 10, -2 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
12,
13,
18
},
aid2 {
9,
13,
12,
18,
19,
19
}
}
}
}
}
},
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 { 557, 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 2
},
{
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 3
},
{
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 '00000371C07838000000000000000000000000000000000000003040
00000000000000010000001A00000800000C04809802320E800006008802A0D208000208002020
000888010688C80D26368E311A82702324E0110BB90780C0300E00000100000840000000020000
108000000000000000'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)-1-hydroxy-3-(2-hydroxy-3-methoxy-phenyl)prop-2
-enylidene]-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)-1-hydroxy-3-(2-hydroxy-3-methoxyphenyl)prop-2-
enylidene]-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)-1-hydroxy-3-(2-hydroxy-3-methoxy
phenyl)prop-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)-1-hydroxy-3-(2-hydroxy-3-methoxyphenyl)prop-2-
enylidene]-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-(3-methoxy-2-oxidanyl-phenyl)-1-oxidanyl-pro
p-2-enylidene]-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)-1-hydroxy-3-(2-hydroxy-3-methoxy-phenyl)prop-2
-enylidene]-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/C16H14O6/c1-9-8-12(18)14(16(20)22-9)11(17)7-6-10-
4-3-5-13(21-2)15(10)19/h3-8,17,19H,1-2H3/b7-6+,14-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HSAHNKGBELJHIP-WXGDJGGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "302.07903816"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H14O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.28"
},
{
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(=CC=C2)OC)O)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(=CC=C2)OC)O)\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 { 931, 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 "302.07903816"
}
},
count {
heavy-atom 22,
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
}
}
}