PC-Compounds ::= {
{
id {
id cid 9824918
},
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
},
element {
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,
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,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
12,
14,
14,
16,
10,
40,
11,
41,
13,
42,
15,
21,
21,
30,
21,
29,
32,
11,
12,
33,
13,
34,
15,
35,
14,
36,
37,
38,
39,
17,
19,
18,
20,
23,
43,
44,
22,
45,
24,
46,
24,
47,
25,
26,
48,
27,
49,
28,
50,
29,
51,
29,
52,
31,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 11,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 14,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 2,
bottom 13,
below 37,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 149904, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 158564, 10, -4 },
{ 66592, 10, -4 },
{ 75252, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 94651, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 63301, 10, -4 },
{ 75252, 10, -4 },
{ 97942, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 118554, 10, -4 },
{ 146613, 10, -4 },
{ 132583, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 155464, 10, -4 },
{ 163933, 10, -4 },
{ 161664, 10, -4 }
},
y {
{ 155, 10, -3 },
{ 155, 10, -3 },
{ -1845, 10, -3 },
{ -2845, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ 3155, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ 155, 10, -3 },
{ 2655, 10, -3 },
{ 1655, 10, -3 },
{ 3155, 10, -3 },
{ 1155, 10, -3 },
{ 2655, 10, -3 },
{ 1655, 10, -3 },
{ 3155, 10, -3 },
{ 2655, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ 2655, 10, -3 },
{ -1035, 10, -3 },
{ -2155, 10, -3 },
{ 275, 10, -3 },
{ -1965, 10, -3 },
{ -655, 10, -3 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ -2465, 10, -3 },
{ -3155, 10, -3 },
{ -2465, 10, -3 },
{ 6801, 10, -4 },
{ 6801, 10, -4 },
{ 1345, 10, -3 },
{ 2965, 10, -3 },
{ 2965, 10, -3 },
{ 3775, 10, -3 },
{ 535, 10, -3 },
{ 2965, 10, -3 },
{ 1345, 10, -3 },
{ 3775, 10, -3 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ 1919, 10, -4 },
{ -655, 10, -3 },
{ -8819, 10, -4 },
{ 21181, 10, -4 },
{ 2345, 10, -3 },
{ 31919, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
14,
16,
16,
17,
19,
20,
22,
23,
23,
25,
26,
27,
28
},
aid2 {
3,
4,
15,
5,
2,
17,
19,
20,
22,
24,
24,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 566, 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 9
},
{
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 3
},
{
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 '00000371E0783C000000000000000000000000000000000000003460
80000000000000014000001A00000800000C14B09803320E800006008802204208000208002020
000888000608881D362284311AA27820A5C0110FA807C0E0EC0E20000000000800004000000000
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 "ethyl
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]tetr
ahydropyran-2-yl]methyl carbonate"
},
{
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 "carbonic acid ethyl
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-2-o
xanyl]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 "ethyl
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(
4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate"
},
{
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 "ethyl
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan
-2-yl]methyl carbonate"
},
{
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 "ethyl
[(2R,3S,4S,5R,6S)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3,4,5-tris(oxidanyl)
oxan-2-yl]methyl carbonate"
},
{
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 "carbonic acid ethyl
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-p-anisylphenoxy)tetrahydropyran-2-yl]
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/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26
)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,
12-13H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QLXKHBNJTPICNF-QMCAAQAGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "448.17333247"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H28O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "448.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2CC3=CC=C(C=C3)OC)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 "CCOC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2
CC3=CC=C(C=C3)OC)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 { 124, 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 "448.17333247"
}
},
count {
heavy-atom 32,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}