PC-Compounds ::= {
{
id {
id cid 5281855
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
17,
18,
18
},
aid2 {
13,
19,
14,
20,
15,
25,
16,
26,
21,
27,
22,
28,
19,
20,
10,
11,
13,
12,
14,
17,
20,
18,
19,
15,
16,
21,
22,
21,
23,
22,
24
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 2866, 10, -3 },
{ 63038, 10, -4 },
{ 28611, 10, -4 },
{ 45632, 10, -4 },
{ 45632, 10, -4 },
{ 72622, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 5492, 10, -3 },
{ 5492, 10, -3 },
{ 3732, 10, -3 },
{ 54542, 10, -4 },
{ 37308, 10, -4 },
{ 37308, 10, -4 },
{ 54542, 10, -4 },
{ 63981, 10, -4 },
{ 2866, 10, -3 },
{ 45828, 10, -4 },
{ 45828, 10, -4 },
{ 31916, 10, -4 },
{ 5981, 10, -3 },
{ 6284, 10, -3 },
{ 28565, 10, -4 },
{ 40202, 10, -4 },
{ 50939, 10, -4 }
},
y {
{ 5314, 10, -4 },
{ -4894, 10, -4 },
{ 25636, 10, -4 },
{ -24747, 10, -4 },
{ 35095, 10, -4 },
{ -34884, 10, -4 },
{ -10136, 10, -4 },
{ 10106, 10, -4 },
{ 5106, 10, -4 },
{ -4894, 10, -4 },
{ 10106, 10, -4 },
{ -10241, 10, -4 },
{ 10452, 10, -4 },
{ -9894, 10, -4 },
{ 20362, 10, -4 },
{ -19811, 10, -4 },
{ 20023, 10, -4 },
{ -20151, 10, -4 },
{ -5102, 10, -4 },
{ 5106, 10, -4 },
{ 25097, 10, -4 },
{ -24886, 10, -4 },
{ 23083, 10, -4 },
{ -23421, 10, -4 },
{ 31833, 10, -4 },
{ -30947, 10, -4 },
{ 38089, 10, -4 },
{ -38089, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18
},
aid2 {
13,
19,
14,
20,
10,
11,
13,
12,
14,
17,
20,
18,
19,
15,
16,
21,
22,
21,
22
}
}
}
}
}
},
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 { 475, 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 8
},
{
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 4
},
{
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 '0000037180703C000000000000000000000000000000000000003468
81000000000000914000001A00000800000C04809800300E80000600880220D208000208002420
000088010688C80D273286341A827B23A5C0150BB987CAECFCCEA0000108001840004000021000
308000000000000000'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 "6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011
,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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 "6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011
,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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 "6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,1
6.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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 "6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011
,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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 "6,7,13,14-tetrakis(oxidanyl)-2,9-dioxatetracyclo[6.6.2.04,
16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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 "6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011
,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(
16)10(18)12(8)21-13(3)19/h1-2,15-18H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AFSDNFLWKVMVRB-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 { 11, 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 "302.00626715"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H6O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "302.19"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=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 "C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=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 { 134, 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 "302.00626715"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}