PC-Compounds ::= {
{
id {
id cid 14403
},
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
},
element {
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
21,
23,
23,
23
},
aid2 {
9,
12,
9,
21,
10,
22,
17,
23,
20,
22,
8,
9,
15,
24,
10,
12,
25,
11,
13,
17,
19,
14,
16,
18,
26,
27,
21,
28,
20,
22,
19,
20,
29,
30,
31,
32,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 15,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 2,
bottom 7,
below 25,
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,
27,
28,
29,
30,
31,
32,
33,
34,
35
},
conformers {
{
x {
{ 35229, 10, -4 },
{ 2, 10, 0 },
{ 53191, 10, -4 },
{ 70672, 10, -4 },
{ 84252, 10, -4 },
{ 62133, 10, -4 },
{ 35229, 10, -4 },
{ 44691, 10, -4 },
{ 29393, 10, -4 },
{ 53351, 10, -4 },
{ 62012, 10, -4 },
{ 44691, 10, -4 },
{ 71112, 10, -4 },
{ 80943, 10, -4 },
{ 29393, 10, -4 },
{ 71192, 10, -4 },
{ 62012, 10, -4 },
{ 87087, 10, -4 },
{ 53351, 10, -4 },
{ 81072, 10, -4 },
{ 2, 10, 0 },
{ 62171, 10, -4 },
{ 70672, 10, -4 },
{ 38858, 10, -4 },
{ 25742, 10, -4 },
{ 78389, 10, -4 },
{ 86293, 10, -4 },
{ 31294, 10, -4 },
{ 91663, 10, -4 },
{ 91727, 10, -4 },
{ 53351, 10, -4 },
{ 14981, 10, -4 },
{ 64472, 10, -4 },
{ 70672, 10, -4 },
{ 76872, 10, -4 }
},
y {
{ -15894, 10, -4 },
{ -4776, 10, -4 },
{ 12569, 10, -4 },
{ -17846, 10, -4 },
{ 25217, 10, -4 },
{ 27846, 10, -4 },
{ 201, 10, -4 },
{ -2846, 10, -4 },
{ -7846, 10, -4 },
{ 2154, 10, -4 },
{ -2846, 10, -4 },
{ -12846, 10, -4 },
{ 2222, 10, -4 },
{ -1028, 10, -4 },
{ 8176, 10, -4 },
{ 12638, 10, -4 },
{ -12846, 10, -4 },
{ 7307, 10, -4 },
{ -17846, 10, -4 },
{ 15736, 10, -4 },
{ 5106, 10, -4 },
{ 17846, 10, -4 },
{ -27846, 10, -4 },
{ 5228, 10, -4 },
{ -12857, 10, -4 },
{ -6677, 10, -4 },
{ -4161, 10, -4 },
{ 14077, 10, -4 },
{ 3125, 10, -4 },
{ 11419, 10, -4 },
{ -24046, 10, -4 },
{ 8746, 10, -4 },
{ -27846, 10, -4 },
{ -34046, 10, -4 },
{ -27846, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
8,
8,
9,
10,
11,
11,
12,
13,
16,
17
},
aid2 {
10,
22,
15,
10,
12,
1,
11,
13,
17,
19,
16,
22,
19
}
}
}
}
}
},
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 { 65, 10, 1 }
},
{
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 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 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 '00000371C07838000000000000000000000000000001220400003040
00000000100048810000001A00000000000D04B09803320E800004008802A0D208000208002020
000888010608C81C27368C311AA23A20A5E0150CA907C8E8FC8EA0000208000800004000041000
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 "11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17
]nonadeca-1,4,9,11,13(17)-pentaene-16,18-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 "11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17
]nonadeca-1,4,9,11,13(17)-pentaene-16,18-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 "11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.
03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-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 "11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17
]nonadeca-1,4,9,11,13(17)-pentaene-16,18-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 "11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17
]nonadeca-1,4,9,11,13(17)-pentaene-16,18-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 "11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17
]nonadeca-1,4,9,11,13(17)-pentaene-16,18-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/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-
13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OQIQSTLJSLGHID-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 { 16, 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 "312.06338810"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H12O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "312.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1"
},
{
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 { 711, 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 "312.06338810"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}