PC-Compounds ::= {
{
id {
id cid 5926982
},
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
},
element {
o,
o,
o,
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,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
19,
19,
19,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26
},
aid2 {
9,
15,
11,
15,
18,
38,
24,
26,
18,
21,
39,
20,
9,
11,
12,
10,
14,
16,
27,
28,
13,
29,
14,
18,
30,
31,
32,
17,
33,
20,
34,
20,
21,
22,
23,
25,
35,
24,
36,
25,
37,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 10,
lbottom 33,
right 17,
rtop 34,
rbottom 20,
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,
40,
41,
42
},
conformers {
{
x {
{ 80901, 10, -4 },
{ 89962, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80901, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 89962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 84837, 10, -4 },
{ 76855, 10, -4 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 92052, 10, -4 },
{ 9607, 10, -3 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ 10603, 10, -4 },
{ 26158, 10, -4 },
{ 4095, 10, -3 },
{ -3405, 10, -3 },
{ 2595, 10, -3 },
{ -405, 10, -3 },
{ -1905, 10, -3 },
{ 2595, 10, -3 },
{ 1595, 10, -3 },
{ 1095, 10, -3 },
{ 31297, 10, -4 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 1595, 10, -3 },
{ 15742, 10, -4 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ 3095, 10, -3 },
{ -1905, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ -2905, 10, -3 },
{ -1905, 10, -3 },
{ -2905, 10, -3 },
{ -3405, 10, -3 },
{ -4405, 10, -3 },
{ 36087, 10, -4 },
{ 35994, 10, -4 },
{ 3715, 10, -3 },
{ 1285, 10, -3 },
{ 9905, 10, -4 },
{ 16803, 10, -4 },
{ -215, 10, -3 },
{ -95, 10, -3 },
{ -3215, 10, -3 },
{ -1595, 10, -3 },
{ -4025, 10, -3 },
{ 4405, 10, -3 },
{ -95, 10, -3 },
{ -4405, 10, -3 },
{ -5025, 10, -3 },
{ -4405, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
12,
13,
19,
19,
21,
22,
23,
24
},
aid2 {
9,
12,
10,
14,
13,
14,
21,
22,
23,
25,
24,
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 { 546, 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 7
},
{
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 5
},
{
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 '00000371E07838000000000000000000000000000000000000003460
80000000000000914000001A00000800000C04A09803320E800006008802A0D208000208002420
000888010608C81C273686351AA0716025E0150CB98788ECECCE20000208000800004000041000
100000000000000000'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 "8-[(E)-3-(2-hydroxy-4-methoxy-phenyl)-3-oxo-prop-1-enyl]-4
H-1,3-benzodioxine-6-carboxylic acid"
},
{
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 "8-[(E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-
1,3-benzodioxin-6-carboxylic acid"
},
{
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 "8-[(E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-en
yl]-4H-1,3-benzodioxine-6-carboxylic acid"
},
{
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 "8-[(E)-3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-enyl]-4H-
1,3-benzodioxine-6-carboxylic acid"
},
{
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 "8-[(E)-3-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanylidene-pro
p-1-enyl]-4H-1,3-benzodioxine-6-carboxylic acid"
},
{
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 "8-[(E)-3-(2-hydroxy-4-methoxy-phenyl)-3-keto-prop-1-enyl]-
4H-1,3-benzodioxin-6-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H16O7/c1-24-14-3-4-15(17(21)8-14)16(20)5-2-11-
6-12(19(22)23)7-13-9-25-10-26-18(11)13/h2-8,21H,9-10H2,1H3,(H,22,23)/b5-2+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NQOMGQFTSYCBDO-GORDUTHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "356.08960285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H16O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=CC3=C2OCOC3)C(=O)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 "COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=CC3=C2OCOC3)C(=O)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 { 102, 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 "356.08960285"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}