PC-Compounds ::= {
{
id {
id cid 54680783
},
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
},
element {
o,
o,
o,
o,
o,
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,
4,
4,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
15,
16,
17,
17,
17
},
aid2 {
7,
13,
15,
31,
14,
18,
32,
18,
7,
8,
11,
19,
12,
20,
9,
10,
13,
14,
15,
17,
21,
22,
23,
24,
25,
26,
27,
16,
16,
18,
28,
29,
30
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 6,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 7801, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 6895, 10, -3 },
{ 7801, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68834, 10, -4 },
{ 86651, 10, -4 },
{ 6895, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 63539, 10, -4 },
{ 83386, 10, -4 },
{ 75034, 10, -4 },
{ 68762, 10, -4 },
{ 62635, 10, -4 },
{ 89772, 10, -4 },
{ 92009, 10, -4 },
{ 83531, 10, -4 },
{ 68878, 10, -4 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 },
{ 3403, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -5381, 10, -4 },
{ 9827, 10, -4 },
{ -20173, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ 10174, 10, -4 },
{ 5035, 10, -4 },
{ 4827, 10, -4 },
{ -5173, 10, -4 },
{ 9827, 10, -4 },
{ 20173, 10, -4 },
{ 10068, 10, -4 },
{ -1052, 10, -3 },
{ -10173, 10, -4 },
{ 4827, 10, -4 },
{ -5173, 10, -4 },
{ 19827, 10, -4 },
{ -10173, 10, -4 },
{ 13201, 10, -4 },
{ 1946, 10, -4 },
{ 20245, 10, -4 },
{ 26373, 10, -4 },
{ 20101, 10, -4 },
{ 4711, 10, -4 },
{ 13189, 10, -4 },
{ 15426, 10, -4 },
{ -16719, 10, -4 },
{ 19827, 10, -4 },
{ 26027, 10, -4 },
{ 19827, 10, -4 },
{ 16027, 10, -4 },
{ -8273, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
6,
7
},
aid2 {
11,
12
}
}
}
}
}
},
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 { 536, 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 5
},
{
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 1
},
{
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 '00000371C07038000000000000000000000000000000000000002040
00000000000000800000001A00000800000D14A08002020800000600880280D208000008002020
0000080100004808041608000000500004E00008918388CCE0CE00000000000000000000000000
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 "(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochro
mene-7-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 "(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydro-2-benz
opyran-7-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 "(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-
dihydroisochromene-7-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 "(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochro
mene-7-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 "(3R,4S)-3,4,5-trimethyl-6-oxidanyl-8-oxidanylidene-3,4-dih
ydroisochromene-7-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 "(3R,4S)-6-hydroxy-8-keto-3,4,5-trimethyl-3,4-dihydroisochr
omene-7-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/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15
)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CBGDIJWINPWWJW-IYSWYEEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 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 "250.08412354"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H14O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "250.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C"
},
{
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 { 838, 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 "250.08412354"
}
},
count {
heavy-atom 18,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}