PC-Compounds ::= {
{
id {
id cid 100528
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
31,
31,
32,
32,
33,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
14,
22,
20,
21,
21,
26,
17,
56,
18,
57,
19,
58,
22,
25,
62,
29,
36,
33,
37,
35,
38,
13,
14,
16,
39,
15,
22,
40,
41,
42,
23,
43,
44,
24,
45,
46,
18,
19,
47,
20,
48,
21,
49,
25,
50,
51,
27,
28,
31,
32,
52,
53,
29,
30,
29,
54,
30,
55,
59,
33,
60,
34,
61,
35,
35,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 14,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 22,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 18,
bottom 19,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 17,
bottom 20,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 21,
bottom 17,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 18,
bottom 25,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 3,
bottom 19,
below 51,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 93158, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 88546, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 94124, 10, -4 },
{ 79261, 10, -4 },
{ 78376, 10, -4 },
{ 77331, 10, -4 },
{ 88158, 10, -4 },
{ 68671, 10, -4 },
{ 70945, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 86466, 10, -4 },
{ 68671, 10, -4 },
{ 73024, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 82534, 10, -4 },
{ 65592, 10, -4 },
{ 84614, 10, -4 },
{ 67672, 10, -4 },
{ 77182, 10, -4 },
{ 94651, 10, -4 },
{ 96203, 10, -4 },
{ 7183, 10, -3 },
{ 72588, 10, -4 },
{ 72131, 10, -4 },
{ 93822, 10, -4 },
{ 86242, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 65196, 10, -4 },
{ 67659, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 87142, 10, -4 },
{ 59696, 10, -4 },
{ 2, 10, 0 },
{ 63064, 10, -4 },
{ 97751, 10, -4 },
{ 100021, 10, -4 },
{ 91551, 10, -4 },
{ 102268, 10, -4 },
{ 97492, 10, -4 },
{ 90139, 10, -4 },
{ 75978, 10, -4 },
{ 67222, 10, -4 },
{ 67681, 10, -4 }
},
y {
{ 11187, 10, -4 },
{ -37177, 10, -4 },
{ -37177, 10, -4 },
{ -67177, 10, -4 },
{ -57177, 10, -4 },
{ -57177, 10, -4 },
{ -6026, 10, -4 },
{ -42177, 10, -4 },
{ -27177, 10, -4 },
{ 50203, 10, -4 },
{ 63586, 10, -4 },
{ 17768, 10, -4 },
{ 7823, 10, -4 },
{ 19848, 10, -4 },
{ 2823, 10, -4 },
{ 2446, 10, -3 },
{ -57177, 10, -4 },
{ -52177, 10, -4 },
{ -52177, 10, -4 },
{ -42177, 10, -4 },
{ -42177, 10, -4 },
{ 3756, 10, -4 },
{ -7177, 10, -4 },
{ 34241, 10, -4 },
{ -37177, 10, -4 },
{ -27177, 10, -4 },
{ -12177, 10, -4 },
{ -12177, 10, -4 },
{ -22177, 10, -4 },
{ -22177, 10, -4 },
{ 37331, 10, -4 },
{ 40932, 10, -4 },
{ 47113, 10, -4 },
{ 50714, 10, -4 },
{ 53804, 10, -4 },
{ -22177, 10, -4 },
{ 59984, 10, -4 },
{ 70277, 10, -4 },
{ 15546, 10, -4 },
{ 112, 10, -2 },
{ 22369, 10, -4 },
{ 25744, 10, -4 },
{ 8649, 10, -4 },
{ 1747, 10, -4 },
{ 26782, 10, -4 },
{ 19202, 10, -4 },
{ -60277, 10, -4 },
{ -58377, 10, -4 },
{ -58377, 10, -4 },
{ -35977, 10, -4 },
{ -35977, 10, -4 },
{ -32427, 10, -4 },
{ -32427, 10, -4 },
{ -9077, 10, -4 },
{ -9077, 10, -4 },
{ -70277, 10, -4 },
{ -63377, 10, -4 },
{ -63377, 10, -4 },
{ -25277, 10, -4 },
{ 33183, 10, -4 },
{ 39016, 10, -4 },
{ -39077, 10, -4 },
{ 54862, 10, -4 },
{ -27546, 10, -4 },
{ -19077, 10, -4 },
{ -16808, 10, -4 },
{ 58695, 10, -4 },
{ 66049, 10, -4 },
{ 61274, 10, -4 },
{ 74884, 10, -4 },
{ 74426, 10, -4 },
{ 65669, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
17,
18,
19,
20,
21,
23,
23,
24,
24,
26,
26,
27,
28,
31,
32,
33,
34
},
aid2 {
16,
15,
4,
5,
6,
25,
3,
27,
28,
31,
32,
29,
30,
29,
30,
33,
34,
35,
35
}
}
}
}
}
},
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 { 753, 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 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 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 10
},
{
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 '00000371F0783C000000000000000000000000000001200000003460
80000000000000014000001A00000800000D14B09803320E80000600880220D208000208002020
000888010688881D363284311AA27822A5C0110FA807CAE8FC8EA0000100000040004000020000
008000000000000000'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 "(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(
2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phe
nyl]methyl]tetrahydrofuran-2-one"
},
{
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 "(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl
]-2-oxolanone"
},
{
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 "(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydr
oxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one"
},
{
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 "(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(
2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]o
xolan-2-one"
},
{
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 "(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-[(2S,3R,4S,5
S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methoxy-phenyl]met
hyl]oxolan-2-one"
},
{
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 "(3R,4R)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-
6-methylol-tetrahydropyran-2-yl]oxy-benzyl]-4-veratryl-tetrahydrofuran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-3
6-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27
/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XOJVHLIYNSOZOO-SWOBOCGESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 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 "534.21011190"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H34O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "534.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)C
O)O)O)O)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]
4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC"
},
{
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 { 153, 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 "534.21011190"
}
},
count {
heavy-atom 38,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}