PC-Compounds ::= {
{
id {
id cid 382514
},
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,
41,
42,
43,
44,
45,
46
},
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,
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,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
14,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
13,
19,
14,
20,
15,
29,
16,
30,
25,
37,
26,
38,
27,
39,
28,
40,
29,
30,
13,
16,
17,
14,
15,
18,
15,
16,
19,
21,
20,
22,
23,
24,
25,
33,
26,
34,
27,
35,
28,
36,
27,
28,
31,
32,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 38611, 10, -4 },
{ 70671, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 60512, 10, -4 },
{ 4877, 10, -3 },
{ 402, 10, -2 },
{ 69082, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 52549, 10, -4 },
{ 56733, 10, -4 },
{ 42662, 10, -4 },
{ 6662, 10, -3 },
{ 58756, 10, -4 },
{ 50526, 10, -4 },
{ 38297, 10, -4 },
{ 70985, 10, -4 },
{ 5461, 10, -3 },
{ 54672, 10, -4 },
{ 44311, 10, -4 },
{ 64971, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 64915, 10, -4 },
{ 44367, 10, -4 },
{ 32123, 10, -4 },
{ 77159, 10, -4 },
{ 58007, 10, -4 },
{ 51275, 10, -4 },
{ 34032, 10, -4 },
{ 75251, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 }
},
y {
{ -11671, 10, -4 },
{ 11671, 10, -4 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -45566, 10, -4 },
{ 45566, 10, -4 },
{ -47683, 10, -4 },
{ 47683, 10, -4 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -19718, 10, -4 },
{ 19718, 10, -4 },
{ -20749, 10, -4 },
{ 20749, 10, -4 },
{ -28006, 10, -4 },
{ 28006, 10, -4 },
{ -30138, 10, -4 },
{ 30138, 10, -4 },
{ -37494, 10, -4 },
{ 37494, 10, -4 },
{ -38567, 10, -4 },
{ 38567, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -27292, 10, -4 },
{ 27292, 10, -4 },
{ -3071, 10, -3 },
{ 3071, 10, -3 },
{ -51238, 10, -4 },
{ 51238, 10, -4 },
{ -48302, 10, -4 },
{ 48302, 10, -4 },
{ 15369, 10, -4 },
{ 131, 10, -2 },
{ 4631, 10, -4 },
{ -15369, 10, -4 },
{ -131, 10, -2 },
{ -4631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
11,
11,
11,
12,
12,
12,
13,
14,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
aid2 {
13,
19,
14,
20,
13,
16,
17,
14,
15,
18,
15,
16,
19,
21,
20,
22,
23,
24,
25,
26,
27,
28,
27,
28
}
}
}
}
}
},
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 { 697, 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 4
},
{
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 '00000371C0783C000000000000000000000000000001224000003060
C000000000004801FE00001A00000800000C04809800320EC00006408802A0D208020208002420
000088014688C80D273686341E827B63A5E0150BB987CBEEFCEEE100010800084000C200021000
108000000000000000'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 "(12-acetoxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[1
1.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) acetate"
},
{
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 "acetic acid
(12-acetyloxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.
014,19]eicosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) ester"
},
{
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 "(12-acetyloxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo
[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8
,12,14,16,18-nonaen-2-yl) acetate"
},
{
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 "(12-acetyloxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo
[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) acetate"
},
{
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-acetyloxy-6,7,16,17-tetrakis(oxidanyl)-10,20-dioxapent
acyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl]
ethanoate"
},
{
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 "acetic acid
(12-acetoxy-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.01
4,19]eicosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9
)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2
H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CCNILPFRYYKQOP-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 { 35, 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 "438.05869664"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H14O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1=C2C(=C(C3=C1C4=CC(=C(C=C4O3)O)O)OC(=O)C)C5=CC(=C
(C=C5O2)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 "CC(=O)OC1=C2C(=C(C3=C1C4=CC(=C(C=C4O3)O)O)OC(=O)C)C5=CC(=C
(C=C5O2)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 "438.05869664"
}
},
count {
heavy-atom 32,
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
}
}
}