PC-Compounds ::= {
{
id {
id cid 5315472
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21
},
aid2 {
8,
9,
22,
38,
23,
39,
8,
9,
24,
25,
10,
14,
16,
11,
15,
17,
12,
13,
12,
26,
13,
27,
28,
29,
18,
30,
19,
31,
20,
32,
21,
33,
22,
34,
23,
35,
22,
36,
23,
37
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 6,
lbottom 26,
right 12,
rtop 28,
rbottom 8,
parity opposite,
type planar
},
planar {
left 11,
ltop 7,
lbottom 27,
right 13,
rtop 29,
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,
39
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 23291, 10, -4 },
{ 49272, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 57932, 10, -4 },
{ 14631, 10, -4 },
{ 71962, 10, -4 },
{ 4269, 10, -3 },
{ 71962, 10, -4 },
{ 14631, 10, -4 },
{ 85991, 10, -4 },
{ 23291, 10, -4 },
{ 89282, 10, -4 }
},
y {
{ 595, 10, -3 },
{ 2095, 10, -3 },
{ -5405, 10, -3 },
{ 5095, 10, -3 },
{ 595, 10, -3 },
{ -2405, 10, -3 },
{ 3595, 10, -3 },
{ 95, 10, -3 },
{ 1595, 10, -3 },
{ -1405, 10, -3 },
{ 3095, 10, -3 },
{ -905, 10, -3 },
{ 2095, 10, -3 },
{ -2905, 10, -3 },
{ 4595, 10, -3 },
{ -2905, 10, -3 },
{ 3095, 10, -3 },
{ -3905, 10, -3 },
{ 5095, 10, -3 },
{ -3905, 10, -3 },
{ 3595, 10, -3 },
{ -4405, 10, -3 },
{ 4595, 10, -3 },
{ 124, 10, -4 },
{ 7027, 10, -4 },
{ -1095, 10, -3 },
{ 3405, 10, -3 },
{ -1215, 10, -3 },
{ 1785, 10, -3 },
{ -2595, 10, -3 },
{ 4905, 10, -3 },
{ -2595, 10, -3 },
{ 2475, 10, -3 },
{ -4215, 10, -3 },
{ 5715, 10, -3 },
{ -4215, 10, -3 },
{ 3285, 10, -3 },
{ -5715, 10, -3 },
{ 5715, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
14,
15,
16,
17,
18,
19,
20,
21
},
aid2 {
14,
16,
15,
17,
18,
19,
20,
21,
22,
23,
22,
23
}
}
}
}
}
},
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 { 408, 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 4
},
{
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 2
},
{
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 6
},
{
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 '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000C048098003006800002008802A05200000200002020
000888010608C80826328A111280700024C01108998780C0000E20000000000000004000000000
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 "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-di
ene-3,5-dione"
},
{
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 "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione"
},
{
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 "(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23
)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PREBVFJICNPEKM-YDWXAUTNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "308.10485899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H16O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "308.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)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 "C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)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 { 746, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "308.10485899"
}
},
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
}
}
}