PC-Compounds ::= {
{
id {
id cid 54694336
},
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
},
element {
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
8,
20,
17,
19,
9,
38,
15,
19,
10,
11,
12,
9,
15,
19,
13,
14,
16,
13,
23,
14,
24,
16,
25,
26,
27,
18,
28,
18,
21,
29,
22,
30,
31,
32,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 15,
lbottom 19,
right 9,
rtop 3,
rbottom 16,
parity same,
type planar
},
planar {
left 12,
ltop 6,
lbottom 25,
right 16,
rtop 28,
rbottom 9,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 40611, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ 0, 10, 0 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 281, 10, -2 },
{ 38, 10, -2 },
{ 131, 10, -2 },
{ 362, 10, -2 },
{ 119, 10, -2 },
{ -31, 10, -2 },
{ -331, 10, -2 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 },
{ 62, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
10,
11
},
aid2 {
10,
11,
13,
14,
13,
14
}
}
}
}
}
},
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 { 533, 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 5
},
{
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
00000000000000010000001A00000800000C04A09802320E800006008802A0D208000208002020
000888010608C80C26368C311A823820A4E01108B90780C0000E20000000000000004000000000
000000000000000000'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-(4-ethoxyphenyl)-1-hydroxy-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)-3-(4-ethoxyphenyl)-1-hydroxyprop-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)-3-(4-ethoxyphenyl)-1-hydroxyprop
-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-(4-ethoxyphenyl)-1-hydroxyprop-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-(4-ethoxyphenyl)-1-oxidanyl-prop-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-p-phenetyl-prop-2-enylidene]-6-met
hyl-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/C17H16O5/c1-3-21-13-7-4-12(5-8-13)6-9-14(18)16-15
(19)10-11(2)22-17(16)20/h4-10,18H,3H2,1-2H3/b9-6+,16-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XTWKUOLGNJURIX-GQPVYMKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "300.09977361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H16O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC=C(C=C1)C=CC(=C2C(=O)C=C(OC2=O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC=C(C=C1)/C=C/C(=C\2/C(=O)C=C(OC2=O)C)/O"
},
{
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 { 728, 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 "300.09977361"
}
},
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
}
}
}