PC-Compounds ::= {
{
id {
id cid 3038513
},
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
},
element {
o,
o,
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,
h,
h,
h,
h,
h,
h,
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,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
32,
32,
32,
33,
33,
33
},
aid2 {
14,
18,
19,
20,
20,
24,
15,
47,
16,
48,
18,
25,
17,
49,
21,
50,
22,
51,
23,
52,
28,
32,
31,
33,
31,
15,
19,
34,
16,
35,
17,
36,
18,
37,
38,
39,
40,
21,
41,
22,
42,
23,
43,
24,
44,
45,
46,
26,
27,
29,
31,
28,
53,
30,
30,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 15,
bottom 19,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 16,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 15,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 18,
bottom 16,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 6,
bottom 17,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 21,
bottom 3,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 20,
bottom 22,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 23,
bottom 21,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 10,
top 22,
bottom 24,
below 44,
parity clockwise,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 85991, 10, -4 },
{ 137953, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 9136, 10, -3 },
{ 94651, 10, -4 },
{ 100021, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 5672, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 68671, 10, -4 },
{ 80622, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 117341, 10, -4 },
{ 103312, 10, -4 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 134853, 10, -4 },
{ 143322, 10, -4 },
{ 141053, 10, -4 }
},
y {
{ -345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -2345, 10, -3 },
{ -3345, 10, -3 },
{ -345, 10, -3 },
{ -2345, 10, -3 },
{ 1155, 10, -3 },
{ 2155, 10, -3 },
{ 1155, 10, -3 },
{ 2655, 10, -3 },
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ -1845, 10, -3 },
{ -2345, 10, -3 },
{ -1845, 10, -3 },
{ -845, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ 1155, 10, -3 },
{ 2155, 10, -3 },
{ 2155, 10, -3 },
{ 2655, 10, -3 },
{ 655, 10, -3 },
{ 3655, 10, -3 },
{ 655, 10, -3 },
{ -225, 10, -3 },
{ -2465, 10, -3 },
{ -2655, 10, -3 },
{ -2465, 10, -3 },
{ -1155, 10, -3 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ -35, 10, -3 },
{ 1275, 10, -3 },
{ 1465, 10, -3 },
{ 1275, 10, -3 },
{ -2373, 10, -4 },
{ -9276, 10, -4 },
{ -2965, 10, -3 },
{ -3655, 10, -3 },
{ -2965, 10, -3 },
{ 1775, 10, -3 },
{ 2465, 10, -3 },
{ 845, 10, -3 },
{ 845, 10, -3 },
{ 2465, 10, -3 },
{ 3275, 10, -3 },
{ 3655, 10, -3 },
{ 4275, 10, -3 },
{ 3655, 10, -3 },
{ 1181, 10, -4 },
{ 345, 10, -3 },
{ 11919, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
18,
20,
21,
22,
23,
25,
25,
26,
27,
28,
29
},
aid2 {
19,
4,
5,
7,
6,
2,
8,
9,
10,
26,
27,
29,
28,
30,
30
}
}
}
}
}
},
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 { 635, 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 13
},
{
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 6
},
{
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 8
},
{
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 '00000371E0783C000000000000000000000000000000000000003448
80000000000000010000001A00000800000C14B09803320E80000600880220D208000208002420
000888010608C81D373684351AA27960A5E0150FA987C8EC2CCE20000008000800004000001000
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 "methyl
4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihyd
roxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoate"
},
{
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 "4-methoxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R
,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]benzoic acid methyl
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 "methyl
4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihyd
roxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]o
xymethyl]oxan-2-yl]oxybenzoate"
},
{
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 "methyl
4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihyd
roxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate"
},
{
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 "methyl
4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tr
is(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-benzoate"
},
{
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 "4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,
4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy
-benzoic acid methyl 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/C20H28O13/c1-28-8-3-4-9(18(27)29-2)11(5-8)32-20-1
7(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-2
6H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DZRVGBRAMLSZDQ-HSMQXHTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -25, 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 "476.15299094"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H28O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC(=C(C=C1)C(=O)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)
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 "COC1=CC(=C(C=C1)C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O
2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)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 { 194, 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 "476.15299094"
}
},
count {
heavy-atom 33,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}