PC-Compounds ::= {
{
id {
id cid 54695992
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
13,
43,
14,
44,
15,
16,
23,
28,
25,
45,
15,
21,
34,
16,
22,
35,
10,
11,
12,
29,
13,
15,
14,
16,
17,
18,
19,
20,
23,
30,
24,
31,
21,
32,
22,
33,
26,
27,
25,
25,
36,
37,
38,
39,
40,
41,
42,
46,
47,
48
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 8705, 10, -3 },
{ 8181, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 57932, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 80622, 10, -4 },
{ 49272, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 45981, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 40611, 10, -4 },
{ 2866, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 269, 10, -2 },
{ -31, 10, -2 },
{ -76, 10, -3 },
{ -9836, 10, -4 },
{ 69, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ -181, 10, -2 },
{ 69, 10, -2 },
{ 119, 10, -2 },
{ -31, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ 269, 10, -2 },
{ -181, 10, -2 },
{ 219, 10, -2 },
{ -231, 10, -2 },
{ 119, 10, -2 },
{ 269, 10, -2 },
{ 219, 10, -2 },
{ 269, 10, -2 },
{ -331, 10, -2 },
{ 119, 10, -2 },
{ 38, 10, -2 },
{ 7, 10, -2 },
{ 25, 10, -1 },
{ 331, 10, -2 },
{ -212, 10, -2 },
{ 88, 10, -2 },
{ -212, 10, -2 },
{ 331, 10, -2 },
{ 21531, 10, -4 },
{ 3, 10, 0 },
{ 32269, 10, -4 },
{ -331, 10, -2 },
{ -393, 10, -2 },
{ -331, 10, -2 },
{ 331, 10, -2 },
{ -62, 10, -2 },
{ 331, 10, -2 },
{ 17269, 10, -4 },
{ 15, 10, -1 },
{ 6531, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
10,
11,
11,
12,
12,
13,
14,
17,
18,
19,
20,
23,
24
},
aid2 {
15,
21,
16,
22,
13,
15,
14,
16,
17,
18,
19,
20,
23,
24,
21,
22,
25,
25
}
}
}
}
}
},
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 { 769, 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 6
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000000000000000000003040
80000000000000010000001E00100800000D0C819802320682C006008802255250008208002022
000888010688C80D263286B11A84702324D4118BB90798CBF08EA0000100000040004000020000
008000000000000000'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 "4-hydroxy-3-[(4-hydroxy-3-methoxy-phenyl)-(4-hydroxy-6-met
hyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1H-pyridin-2-one"
},
{
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 "4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-6-meth
yl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1H-pyridin-2-one"
},
{
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 "4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-6-meth
yl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1H-pyridin-2-one"
},
{
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 "4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-6-meth
yl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1H-pyridin-2-one"
},
{
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 "3-[(3-methoxy-4-oxidanyl-phenyl)-(6-methyl-4-oxidanyl-2-ox
idanylidene-1H-pyridin-3-yl)methyl]-6-methyl-4-oxidanyl-1H-pyridin-2-one"
},
{
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 "4-hydroxy-3-[(4-hydroxy-2-keto-6-methyl-1H-pyridin-3-yl)-(
4-hydroxy-3-methoxy-phenyl)methyl]-6-methyl-2-pyridone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H20N2O6/c1-9-6-13(24)17(19(26)21-9)16(11-4-5-1
2(23)15(8-11)28-3)18-14(25)7-10(2)22-20(18)27/h4-8,16,23H,1-3H3,(H2,21,24,26)(
H2,22,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RZFUETQYVXYFEP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.13213636"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H20N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C(=O)N1)C(C2=CC(=C(C=C2)O)OC)C3=C(C=C(NC3=O)C)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 "CC1=CC(=C(C(=O)N1)C(C2=CC(=C(C=C2)O)OC)C3=C(C=C(NC3=O)C)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 { 128, 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 "384.13213636"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}