PC-Compounds ::= {
{
id {
id cid 656493
},
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
},
element {
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,
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,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
12,
16,
17,
18,
18,
22,
13,
44,
16,
23,
14,
45,
15,
46,
19,
48,
20,
49,
21,
50,
25,
13,
17,
31,
14,
32,
15,
33,
16,
34,
35,
36,
37,
19,
38,
20,
39,
21,
40,
22,
41,
42,
43,
24,
25,
47,
26,
27,
28,
51,
29,
52,
30,
53,
30,
54,
55
},
order {
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 17,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 14,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 13,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 16,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 5,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 19,
bottom 3,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 18,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 9,
top 21,
bottom 19,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 10,
top 22,
bottom 20,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 25,
bottom 24,
below 47,
parity counterclockwise,
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 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 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 5672, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 100021, 10, -4 },
{ 100021, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 126002, 10, -4 },
{ 126002, 10, -4 }
},
y {
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -38, 10, -2 },
{ -262, 10, -2 },
{ -281, 10, -2 },
{ -262, 10, -2 },
{ -38, 10, -2 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ 131, 10, -2 },
{ 262, 10, -2 },
{ 281, 10, -2 },
{ 262, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -219, 10, -2 },
{ 19, 10, -2 },
{ 312, 10, -2 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 231, 10, -2 },
{ -12, 10, -2 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
18,
19,
20,
21,
23,
24,
24,
26,
27,
28,
29
},
aid2 {
17,
4,
6,
7,
5,
2,
8,
9,
10,
5,
26,
27,
28,
29,
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 { 593, 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 6
},
{
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 "(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S
,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-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 "(2R)-2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2
S,3R,4S,5S)-3,4,5-trihydroxy-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 "(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile"
},
{
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 "(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S
,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile"
},
{
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 "(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[
[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ethanenit
rile"
},
{
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 "(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S
,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-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/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(
24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t1
0-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YYYCJNDALLBNEG-GNRUMFBNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -26, 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 "427.14784599"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H25NO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)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[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H
]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)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 { 182, 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 "427.14784599"
}
},
count {
heavy-atom 30,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}