PC-Compounds ::= {
{
id {
id cid 34751
},
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,
n,
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
}
},
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,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
13,
22,
19,
21,
19,
23,
14,
47,
22,
25,
15,
48,
16,
49,
17,
50,
18,
51,
20,
52,
24,
54,
27,
14,
23,
33,
15,
34,
17,
35,
18,
19,
36,
22,
37,
20,
38,
39,
21,
40,
24,
41,
42,
43,
44,
45,
46,
26,
27,
53,
28,
29,
30,
55,
31,
56,
32,
57,
32,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 23,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 15,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 14,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 19,
bottom 18,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 22,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 20,
bottom 16,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 3,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 18,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 24,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 5,
bottom 17,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 26,
bottom 27,
below 53,
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 2866, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 85991, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 100021, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 100021, 10, -4 },
{ 5135, 10, -3 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 126002, 10, -4 },
{ 126002, 10, -4 }
},
y {
{ -905, 10, -3 },
{ 1595, 10, -3 },
{ 95, 10, -3 },
{ -2905, 10, -3 },
{ -905, 10, -3 },
{ -3905, 10, -3 },
{ -905, 10, -3 },
{ -2905, 10, -3 },
{ 95, 10, -3 },
{ 2095, 10, -3 },
{ 3595, 10, -3 },
{ 1095, 10, -3 },
{ -1405, 10, -3 },
{ -2405, 10, -3 },
{ -2905, 10, -3 },
{ 95, 10, -3 },
{ -2405, 10, -3 },
{ 595, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 2095, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ 3095, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 95, 10, -3 },
{ 2095, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ -785, 10, -3 },
{ -3025, 10, -3 },
{ -3215, 10, -3 },
{ -215, 10, -3 },
{ -3025, 10, -3 },
{ 905, 10, -3 },
{ -25, 10, -3 },
{ 2215, 10, -3 },
{ 2405, 10, -3 },
{ -785, 10, -3 },
{ -7973, 10, -4 },
{ -14876, 10, -4 },
{ 36776, 10, -4 },
{ 29873, 10, -4 },
{ -2595, 10, -3 },
{ -4215, 10, -3 },
{ -1215, 10, -3 },
{ -2595, 10, -3 },
{ 405, 10, -3 },
{ 2715, 10, -3 },
{ -215, 10, -3 },
{ 4215, 10, -3 },
{ 1905, 10, -3 },
{ -525, 10, -3 },
{ 2715, 10, -3 },
{ 285, 10, -3 },
{ 1905, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
25,
26,
26,
28,
29,
30,
31
},
aid2 {
23,
4,
6,
7,
8,
9,
3,
10,
24,
5,
27,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 638, 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 12
},
{
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 7
},
{
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 '00000371E07A3C000000000000000000000000000000000000003448
80000000000000010000001E00000800000C14B198033008800006009006204200000200002000
0008880000088819B622803118A2700025C0010FA80FC0E0AC0E00000000000000000000000000
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 "2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4
S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetr
ahydropyran-2-yl]oxy-acetonitrile"
},
{
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 "2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,
4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]
acetonitrile"
},
{
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 "2-phenyl-2-[(2R,3R,4S,5S,6R
)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)
-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitri
le"
},
{
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 "2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4
S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyac
etonitrile"
},
{
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 "2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)
-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-
phenyl-ethanenitrile"
},
{
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 "2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4
S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydro
pyran-2-yl]oxy-acetonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(
26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-
8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,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 "XUCIJNAGGSZNQT-SWRVSKMJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -27, 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 "457.15841068"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H27NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "457.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)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 "C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[
C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 { 202, 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 "457.15841068"
}
},
count {
heavy-atom 32,
atom-chiral 11,
atom-chiral-def 10,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}