PC-Compounds ::= {
{
id {
id cid 161276
},
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
},
element {
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,
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,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
25,
26,
26,
27,
27,
27
},
aid2 {
13,
15,
13,
17,
17,
23,
11,
42,
12,
43,
14,
44,
19,
46,
24,
27,
24,
25,
12,
13,
28,
14,
29,
30,
15,
31,
19,
32,
17,
18,
22,
33,
34,
20,
21,
35,
36,
37,
23,
24,
25,
38,
39,
26,
40,
41,
45,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 13,
bottom 12,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 14,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 2,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 12,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 19,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 17,
top 18,
bottom 22,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 3,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 20,
bottom 21,
below 35,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 827, 10, -2 },
{ 7404, 10, -3 },
{ 77331, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 9136, 10, -3 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 9136, 10, -3 },
{ 6621, 10, -3 },
{ 6001, 10, -3 },
{ 5381, 10, -3 }
},
y {
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ -3095, 10, -3 },
{ -4095, 10, -3 },
{ -3095, 10, -3 },
{ -1595, 10, -3 },
{ 3405, 10, -3 },
{ 3405, 10, -3 },
{ 1905, 10, -3 },
{ -2595, 10, -3 },
{ -3095, 10, -3 },
{ -1595, 10, -3 },
{ -2595, 10, -3 },
{ -1595, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ -1095, 10, -3 },
{ 1905, 10, -3 },
{ 1905, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ -1095, 10, -3 },
{ 4405, 10, -3 },
{ -3215, 10, -3 },
{ -3405, 10, -3 },
{ -975, 10, -3 },
{ -3215, 10, -3 },
{ -975, 10, -3 },
{ 715, 10, -3 },
{ -405, 10, -3 },
{ 2025, 10, -3 },
{ -6201, 10, -4 },
{ -6201, 10, -4 },
{ 238, 10, -2 },
{ 238, 10, -2 },
{ 215, 10, -3 },
{ 1715, 10, -3 },
{ -3715, 10, -3 },
{ -4405, 10, -3 },
{ -3715, 10, -3 },
{ 785, 10, -3 },
{ -1285, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ 4405, 10, -3 },
{ 5025, 10, -3 },
{ 4405, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
18
},
aid2 {
4,
5,
2,
6,
19,
22,
2,
21
}
}
}
}
}
},
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 { 576, 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 10
},
{
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 8
},
{
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 '00000371E0783C000000000000000000000000000000000000002440
00000000000000000000001A00000800000D14B08003020800000600880228D288000008002020
0008000100004811141200210022400005C000072081C8660C0E80000000000000000000000000
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 "methyl
(2S,3R,4S)-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth
yl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate"
},
{
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 "(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[[(2S,3R,4S,5S,6R)-3
,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-pyran-5-carboxy
lic acid 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 "methyl
(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R<
/I>,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl
]oxy-3,4-dihydro-2H-pyran-5-carboxylate"
},
{
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 "methyl
(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h
ydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate"
},
{
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 "methyl
(2S,3R,4S)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidany
l)oxan-2-yl]oxy-4-(2-oxidanylideneethyl)-3,4-dihydro-2H-pyran-5-carboxylate"
},
{
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 "(2S,3R,4S)-4-(2-ketoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihy
droxy-6-methylol-tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carbo
xylic acid 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/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8
)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3
/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CSKKDSFETGLMSB-NRZPKYKESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -16, 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 "388.13694696"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H24O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)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 "COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@
H]([C@@H]([C@H](O2)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 { 152, 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 "388.13694696"
}
},
count {
heavy-atom 27,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}