PC-Compounds ::= {
{
id {
id cid 442416
},
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
},
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,
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,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32
},
aid2 {
14,
18,
14,
25,
18,
23,
15,
48,
19,
51,
21,
52,
22,
53,
24,
27,
26,
54,
27,
33,
59,
13,
14,
16,
34,
15,
20,
35,
36,
17,
37,
17,
24,
38,
19,
39,
21,
40,
25,
41,
22,
42,
23,
43,
26,
44,
45,
46,
47,
49,
50,
28,
29,
30,
31,
55,
32,
56,
33,
57,
33,
58
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 20,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 2,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 19,
bottom 3,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 18,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 22,
bottom 19,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 21,
bottom 23,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 22,
bottom 26,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 899, 10, -2 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 99685, 10, -4 },
{ 25369, 10, -4 },
{ 96113, 10, -4 },
{ 141932, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 86793, 10, -4 },
{ 86793, 10, -4 },
{ 92629, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 899, 10, -2 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 102791, 10, -4 },
{ 112576, 10, -4 },
{ 119255, 10, -4 },
{ 115683, 10, -4 },
{ 12904, 10, -3 },
{ 125468, 10, -4 },
{ 132147, 10, -4 },
{ 7823, 10, -3 },
{ 7823, 10, -3 },
{ 7404, 10, -3 },
{ 82418, 10, -4 },
{ 98829, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 83762, 10, -4 },
{ 89694, 10, -4 },
{ 54641, 10, -4 },
{ 95966, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 117329, 10, -4 },
{ 111542, 10, -4 },
{ 133181, 10, -4 },
{ 127394, 10, -4 },
{ 143858, 10, -4 }
},
y {
{ -2866, 10, -4 },
{ 12134, 10, -4 },
{ -2866, 10, -4 },
{ 34687, 10, -4 },
{ -22866, 10, -4 },
{ -32866, 10, -4 },
{ -22866, 10, -4 },
{ -248, 10, -3 },
{ -7866, 10, -4 },
{ -19428, 10, -4 },
{ -20234, 10, -4 },
{ 12134, 10, -4 },
{ 22134, 10, -4 },
{ 7134, 10, -4 },
{ 25182, 10, -4 },
{ 9087, 10, -4 },
{ 17134, 10, -4 },
{ -7866, 10, -4 },
{ -17866, 10, -4 },
{ 27134, 10, -4 },
{ -22866, 10, -4 },
{ -17866, 10, -4 },
{ -7866, 10, -4 },
{ -418, 10, -4 },
{ 22134, 10, -4 },
{ -2866, 10, -4 },
{ -11986, 10, -4 },
{ -14048, 10, -4 },
{ -6605, 10, -4 },
{ -23553, 10, -4 },
{ -8667, 10, -4 },
{ -25615, 10, -4 },
{ -18172, 10, -4 },
{ 3682, 10, -4 },
{ 30587, 10, -4 },
{ 4034, 10, -4 },
{ 29575, 10, -4 },
{ 17134, 10, -4 },
{ -1666, 10, -4 },
{ -24066, 10, -4 },
{ 33334, 10, -4 },
{ -25966, 10, -4 },
{ -24066, 10, -4 },
{ -1666, 10, -4 },
{ -1292, 10, -4 },
{ -6615, 10, -4 },
{ 25234, 10, -4 },
{ 35966, 10, -4 },
{ 1884, 10, -4 },
{ 1884, 10, -4 },
{ -29066, 10, -4 },
{ -35966, 10, -4 },
{ -29066, 10, -4 },
{ -4766, 10, -4 },
{ -711, 10, -4 },
{ -28168, 10, -4 },
{ -4052, 10, -4 },
{ -31508, 10, -4 },
{ -26127, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
18,
19,
21,
22,
23,
28,
28,
29,
30,
31,
32
},
aid2 {
34,
35,
1,
4,
1,
5,
6,
7,
26,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 747, 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 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 7
},
{
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 '00000371E0783C000000000000000000000000000001000000003440
80000000000040010000001A00000800000D14B09803300E80000600880220D208000208002420
000888010608C819363282351AA2710025C0110FB987C8EC2CCEA0000000000000004000000000
000000000000000000'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 "[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta
[c]pyran-7-yl]methyl 4-hydroxybenzoate"
},
{
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-hydroxybenzoic acid
[(1S,4aR,5S,7aS)-5-hydroxy-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyme
thyl)-2-oxanyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]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 "[(1S,4aR,5S,7aS)
-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihyd
roxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopen
ta[c]pyran-7-yl]methyl 4-hydroxybenzoate"
},
{
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 "[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-
yl]methyl 4-hydroxybenzoate"
},
{
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 "[(1S,4aR,5S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4
,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyr
an-7-yl]methyl 4-oxidanylbenzoate"
},
{
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-hydroxybenzoic acid
[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-te
trahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-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/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-
21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-
28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GLACGTLACKLUJX-QNAXTHAFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -11, 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 "466.14751164"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H26O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "466.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)
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 "C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O
)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 { 175, 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 "466.14751164"
}
},
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
}
}
}