PC-Compounds ::= {
{
id {
id cid 5320418
},
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
},
element {
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
15,
16,
16,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
27,
27,
27,
28
},
aid2 {
12,
18,
14,
19,
15,
24,
14,
33,
17,
37,
21,
39,
19,
24,
25,
40,
28,
12,
13,
14,
15,
17,
19,
29,
16,
17,
21,
20,
23,
22,
24,
30,
31,
26,
27,
25,
28,
26,
32,
34,
35,
36,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 4,
bottom 11,
below 29,
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,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 69556, 10, -4 },
{ 66282, 10, -4 },
{ 49311, 10, -4 },
{ 7929, 10, -3 },
{ 35255, 10, -4 },
{ 25554, 10, -4 },
{ 49887, 10, -4 },
{ 51207, 10, -4 },
{ 95878, 10, -4 },
{ 98152, 10, -4 },
{ 61484, 10, -4 },
{ 60546, 10, -4 },
{ 52924, 10, -4 },
{ 69708, 10, -4 },
{ 51536, 10, -4 },
{ 4284, 10, -3 },
{ 43539, 10, -4 },
{ 71781, 10, -4 },
{ 5593, 10, -3 },
{ 65546, 10, -4 },
{ 33882, 10, -4 },
{ 69202, 10, -4 },
{ 82104, 10, -4 },
{ 55546, 10, -4 },
{ 85984, 10, -4 },
{ 79489, 10, -4 },
{ 62877, 10, -4 },
{ 88248, 10, -4 },
{ 70827, 10, -4 },
{ 37559, 10, -4 },
{ 29604, 10, -4 },
{ 81732, 10, -4 },
{ 83797, 10, -4 },
{ 67679, 10, -4 },
{ 58955, 10, -4 },
{ 58074, 10, -4 },
{ 35694, 10, -4 },
{ 85916, 10, -4 },
{ 2, 10, 0 },
{ 98165, 10, -4 }
},
y {
{ 1728, 10, -4 },
{ -29048, 10, -4 },
{ 11478, 10, -4 },
{ -16415, 10, -4 },
{ -2, 10, 0 },
{ -5101, 10, -4 },
{ -36795, 10, -4 },
{ 28306, 10, -4 },
{ 2399, 10, -3 },
{ 6357, 10, -4 },
{ -12985, 10, -4 },
{ -2611, 10, -4 },
{ -18918, 10, -4 },
{ -19277, 10, -4 },
{ 1728, 10, -4 },
{ -4006, 10, -4 },
{ -14399, 10, -4 },
{ 11478, 10, -4 },
{ -28827, 10, -4 },
{ 19296, 10, -4 },
{ 437, 10, -4 },
{ 2905, 10, -3 },
{ 12871, 10, -4 },
{ 19296, 10, -4 },
{ 22538, 10, -4 },
{ 30681, 10, -4 },
{ 36795, 10, -4 },
{ 4981, 10, -4 },
{ -13179, 10, -4 },
{ 5428, 10, -4 },
{ 4925, 10, -4 },
{ 36462, 10, -4 },
{ -20673, 10, -4 },
{ 40717, 10, -4 },
{ 41598, 10, -4 },
{ 32874, 10, -4 },
{ -26185, 10, -4 },
{ -764, 10, -4 },
{ -2346, 10, -4 },
{ 29753, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
13,
14,
15,
16,
18,
18,
20,
22,
23,
25
},
aid2 {
12,
13,
15,
17,
4,
16,
17,
20,
23,
22,
26,
25,
26
}
}
}
}
}
},
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 { 667, 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 10
},
{
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 2
},
{
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 '00000371C0783C000000000000000000000000000001200000003060
00000480000048014000001A00000800000C04B09803320E80000600880228D288000208002420
000088010688C81D373686351A827B62A5E0150EB907CAEEFCCEE100030800184000C200061000
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 "5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-
2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-h
exaene-4-carbaldehyde"
},
{
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 "5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-
2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-h
exaene-4-carboxaldehyde"
},
{
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 "5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-
2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11
),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde"
},
{
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 "5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-
2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-h
exaene-4-carbaldehyde"
},
{
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 "12-(hydroxymethyl)-7-methyl-5,13,17-tris(oxidanyl)-9,15-bi
s(oxidanylidene)-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8
),4,6,12,14(18)-hexaene-4-carbaldehyde"
},
{
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 "5,13,17-trihydroxy-9,15-diketo-7-methyl-12-methylol-2,10,1
6-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene
-4-carbaldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7
(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QQTKVXCQLZIJPP-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 "388.04304658"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H12O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=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 "CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=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 { 16, 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 "388.04304658"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}