PC-Compounds ::= {
{
id {
id cid 6708701
},
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
},
element {
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
13,
13,
13,
14,
14,
14
},
aid2 {
7,
8,
11,
12,
11,
12,
6,
7,
11,
13,
8,
12,
14,
9,
15,
10,
16,
10,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 11,
bottom 7,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 5,
bottom 9,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 16,
parity any,
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
},
conformers {
{
x {
{ 48473, 10, -4 },
{ 23439, 10, -4 },
{ 2, 10, 0 },
{ 32007, 10, -4 },
{ 36104, 10, -4 },
{ 39524, 10, -4 },
{ 5584, 10, -3 },
{ 53251, 10, -4 },
{ 69829, 10, -4 },
{ 67241, 10, -4 },
{ 2617, 10, -3 },
{ 31675, 10, -4 },
{ 32684, 10, -4 },
{ 42944, 10, -4 },
{ 59533, 10, -4 },
{ 57866, 10, -4 },
{ 75768, 10, -4 },
{ 71778, 10, -4 },
{ 65291, 10, -4 },
{ 7318, 10, -3 },
{ 3851, 10, -3 },
{ 30563, 10, -4 },
{ 26858, 10, -4 },
{ 37118, 10, -4 },
{ 45065, 10, -4 },
{ 4877, 10, -3 }
},
y {
{ 2075, 10, -3 },
{ -519, 10, -3 },
{ 12238, 10, -4 },
{ -2075, 10, -3 },
{ 4741, 10, -4 },
{ -4656, 10, -4 },
{ 10924, 10, -4 },
{ 1265, 10, -4 },
{ 5836, 10, -4 },
{ -3824, 10, -4 },
{ 4369, 10, -4 },
{ -10756, 10, -4 },
{ 14138, 10, -4 },
{ -14053, 10, -4 },
{ 15904, 10, -4 },
{ 5405, 10, -4 },
{ 4058, 10, -4 },
{ 11721, 10, -4 },
{ -9709, 10, -4 },
{ -5601, 10, -4 },
{ 16259, 10, -4 },
{ 19964, 10, -4 },
{ 12018, 10, -4 },
{ -16173, 10, -4 },
{ -19879, 10, -4 },
{ -11932, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wavy
},
aid1 {
5,
6,
7,
8
},
aid2 {
13,
14,
9,
10
}
}
}
}
}
},
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 { 318, 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 0
},
{
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 0
},
{
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 '00000371C07038000000000000000000000000000001224480003000
00000000120000000000001A00000000000E14A080020208000004000800009008000000000000
00000001000000000016000000020000052000000001CBC8F08F80000000000000000000020000
300000000000000000'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 "(2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-
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 "(2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-
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 "(2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.
1.02,6]decane-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 "(2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-
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 "(2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-
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 "(2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-
3,5-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/
h5-6H,3-4H2,1-2H3/t5?,6?,9-,10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DHZBEENLJMYSHQ-OBDNUKKESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "196.07355886"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H12O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "196.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12C3CCC(C1(C(=O)OC2=O)C)O3"
},
{
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@]12C3CCC([C@]1(C(=O)OC2=O)C)O3"
},
{
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 { 526, 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 "196.07355886"
}
},
count {
heavy-atom 14,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}