PC-Compounds ::= {
{
id {
id cid 5377538
},
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
element {
o,
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,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
29,
29,
30,
31,
31,
31,
32,
33,
34,
34,
35,
37,
37,
37,
38,
38,
38,
40,
40,
40
},
aid2 {
14,
31,
16,
35,
18,
28,
20,
21,
33,
39,
28,
30,
61,
36,
62,
35,
39,
13,
16,
17,
18,
14,
21,
41,
15,
19,
16,
20,
42,
43,
22,
24,
44,
45,
23,
26,
22,
25,
27,
25,
29,
28,
30,
33,
34,
37,
32,
38,
36,
39,
32,
46,
47,
48,
49,
50,
36,
51,
40,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 17,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 21,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 20,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 12,
bottom 15,
below 43,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 73208, 10, -4 },
{ 50279, 10, -4 },
{ 54004, 10, -4 },
{ 53752, 10, -4 },
{ 73945, 10, -4 },
{ 103791, 10, -4 },
{ 3705, 10, -3 },
{ 25932, 10, -4 },
{ 110929, 10, -4 },
{ 42377, 10, -4 },
{ 115949, 10, -4 },
{ 59748, 10, -4 },
{ 68758, 10, -4 },
{ 70983, 10, -4 },
{ 64748, 10, -4 },
{ 5868, 10, -3 },
{ 50738, 10, -4 },
{ 61539, 10, -4 },
{ 80888, 10, -4 },
{ 54748, 10, -4 },
{ 76283, 10, -4 },
{ 48513, 10, -4 },
{ 88578, 10, -4 },
{ 43213, 10, -4 },
{ 8626, 10, -3 },
{ 83057, 10, -4 },
{ 38608, 10, -4 },
{ 4478, 10, -3 },
{ 9897, 10, -3 },
{ 33236, 10, -4 },
{ 65878, 10, -4 },
{ 30918, 10, -4 },
{ 93869, 10, -4 },
{ 93374, 10, -4 },
{ 50777, 10, -4 },
{ 101385, 10, -4 },
{ 75597, 10, -4 },
{ 36496, 10, -4 },
{ 106315, 10, -4 },
{ 59676, 10, -4 },
{ 67786, 10, -4 },
{ 67438, 10, -4 },
{ 53374, 10, -4 },
{ 64657, 10, -4 },
{ 67352, 10, -4 },
{ 70095, 10, -4 },
{ 61333, 10, -4 },
{ 6166, 10, -3 },
{ 25, 10, -1 },
{ 92468, 10, -4 },
{ 94684, 10, -4 },
{ 79725, 10, -4 },
{ 70971, 10, -4 },
{ 71468, 10, -4 },
{ 42556, 10, -4 },
{ 35186, 10, -4 },
{ 30436, 10, -4 },
{ 62505, 10, -4 },
{ 65194, 10, -4 },
{ 56848, 10, -4 },
{ 2, 10, 0 },
{ 112285, 10, -4 }
},
y {
{ 15999, 10, -4 },
{ 9354, 10, -4 },
{ -23848, 10, -4 },
{ 24018, 10, -4 },
{ -20424, 10, -4 },
{ -11773, 10, -4 },
{ -26763, 10, -4 },
{ -14538, 10, -4 },
{ 19127, 10, -4 },
{ 24767, 10, -4 },
{ 947, 10, -4 },
{ -7839, 10, -4 },
{ -35, 10, -2 },
{ 6249, 10, -4 },
{ 14068, 10, -4 },
{ 3929, 10, -4 },
{ -35, 10, -2 },
{ -17516, 10, -4 },
{ 9473, 10, -4 },
{ 14068, 10, -4 },
{ -10702, 10, -4 },
{ 6249, 10, -4 },
{ 2447, 10, -4 },
{ -10702, 10, -4 },
{ -7708, 10, -4 },
{ 20104, 10, -4 },
{ 9473, 10, -4 },
{ -20418, 10, -4 },
{ 5565, 10, -4 },
{ -7708, 10, -4 },
{ 228, 10, -2 },
{ 2447, 10, -4 },
{ -1473, 10, -3 },
{ 23461, 10, -4 },
{ 19342, 10, -4 },
{ 16143, 10, -4 },
{ 26763, 10, -4 },
{ 19247, 10, -4 },
{ -1732, 10, -4 },
{ 23904, 10, -4 },
{ -9623, 10, -4 },
{ 19654, 10, -4 },
{ 72, 10, -3 },
{ -22875, 10, -4 },
{ -15361, 10, -4 },
{ 27345, 10, -4 },
{ 27018, 10, -4 },
{ 18256, 10, -4 },
{ 4297, 10, -4 },
{ -20769, 10, -4 },
{ 29521, 10, -4 },
{ 31388, 10, -4 },
{ 30892, 10, -4 },
{ 22138, 10, -4 },
{ 20557, 10, -4 },
{ 25307, 10, -4 },
{ 17938, 10, -4 },
{ 18387, 10, -4 },
{ 26733, 10, -4 },
{ 29421, 10, -4 },
{ -12734, 10, -4 },
{ 25177, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
12,
13,
14,
15,
16,
17,
17,
19,
19,
22,
23,
23,
24,
25,
26,
27,
29,
29,
30,
34
},
aid2 {
33,
39,
18,
21,
1,
20,
2,
22,
24,
23,
26,
27,
25,
29,
30,
33,
34,
32,
36,
39,
32,
36
}
}
}
}
}
},
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 { 127, 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 11
},
{
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 2
},
{
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 3
},
{
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 '00000371E0783C000000000000000000000000000001800000003460
C1820600000060D14000001A00000800000F54A09802320E800006008802A0D208000208002420
000088010608C808273682351A82714025E01108B987CAEEFCEFE000030000180000C000060000
30000184000C000000'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 "(9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetrao
xo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,
12(26),16(25),17,19-heptaen-24-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
(9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptac
yclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19
-heptaen-24-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 "(9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetrao
xo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-hep
taen-24-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 "(9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetrao
xo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,
12(26),16(25),17,19-heptaen-24-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 "[13-methoxy-11,17-dimethyl-9,19-bis(oxidanyl)-3,7,15,21-te
trakis(oxidanylidene)-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,
25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-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
(9,19-dihydroxy-3,7,15,21-tetraketo-13-methoxy-11,17-dimethyl-6,22-dioxahepta
cyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,1
9-heptaen-24-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/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-
11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17
)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WBQDAYWQELBEPU-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 { 24, 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 "546.11621151"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H22O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "546.5"
},
{
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(=C2C3=C1C(=O)C4C(C3(COC2=O)C5C4(C6=C7C(=COC(=O)C7=C
(C=C6C)O)C5=O)OC)OC(=O)C)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(=C2C3=C1C(=O)C4C(C3(COC2=O)C5C4(C6=C7C(=COC(=O)C7=C
(C=C6C)O)C5=O)OC)OC(=O)C)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 { 163, 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 "546.11621151"
}
},
count {
heavy-atom 40,
atom-chiral 5,
atom-chiral-def 0,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}