PC-Compounds ::= {
{
id {
id cid 44257085
},
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
},
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,
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,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
31,
31
},
aid2 {
15,
16,
16,
23,
12,
44,
13,
45,
14,
46,
19,
22,
17,
50,
18,
49,
26,
53,
30,
55,
32,
56,
13,
14,
33,
15,
34,
16,
35,
17,
36,
37,
38,
39,
19,
20,
40,
25,
41,
21,
42,
43,
22,
26,
24,
24,
27,
47,
28,
29,
27,
48,
30,
51,
31,
52,
32,
32,
54
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 12,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 12,
bottom 16,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 17,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 2,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 20,
bottom 19,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 18,
bottom 25,
below 41,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 8623, 10, -3 },
{ 25369, 10, -4 },
{ 77666, 10, -4 },
{ 51208, 10, -4 },
{ 12091, 10, -3 },
{ 120987, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 77628, 10, -4 },
{ 86269, 10, -4 },
{ 68948, 10, -4 },
{ 6891, 10, -3 },
{ 77551, 10, -4 },
{ 68671, 10, -4 },
{ 77671, 10, -4 },
{ 94948, 10, -4 },
{ 5979, 10, -3 },
{ 5967, 10, -3 },
{ 103589, 10, -4 },
{ 94987, 10, -4 },
{ 112269, 10, -4 },
{ 103666, 10, -4 },
{ 112307, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6538, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 7227, 10, -3 },
{ 86293, 10, -4 },
{ 6685, 10, -3 },
{ 62838, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 83064, 10, -4 },
{ 54277, 10, -4 },
{ 72309, 10, -4 },
{ 2, 10, 0 },
{ 103565, 10, -4 },
{ 8963, 10, -3 },
{ 45792, 10, -4 },
{ 10369, 10, -3 },
{ 126291, 10, -4 },
{ 121011, 10, -4 }
},
y {
{ -16796, 10, -4 },
{ -16796, 10, -4 },
{ -46796, 10, -4 },
{ -36796, 10, -4 },
{ -36796, 10, -4 },
{ 13829, 10, -4 },
{ -21796, 10, -4 },
{ 38863, 10, -4 },
{ 13996, 10, -4 },
{ 23696, 10, -4 },
{ 43696, 10, -4 },
{ -36796, 10, -4 },
{ -31796, 10, -4 },
{ -31796, 10, -4 },
{ -21796, 10, -4 },
{ -21796, 10, -4 },
{ -16796, 10, -4 },
{ 28863, 10, -4 },
{ 23829, 10, -4 },
{ 23896, 10, -4 },
{ 13896, 10, -4 },
{ 8863, 10, -4 },
{ -6796, 10, -4 },
{ -1553, 10, -4 },
{ 28796, 10, -4 },
{ 8863, 10, -4 },
{ -1553, 10, -4 },
{ 23763, 10, -4 },
{ 38796, 10, -4 },
{ 28729, 10, -4 },
{ 43762, 10, -4 },
{ 38729, 10, -4 },
{ -39896, 10, -4 },
{ -37996, 10, -4 },
{ -37996, 10, -4 },
{ -15596, 10, -4 },
{ -24896, 10, -4 },
{ -12046, 10, -4 },
{ -12046, 10, -4 },
{ 31983, 10, -4 },
{ 30029, 10, -4 },
{ 2973, 10, -3 },
{ 22843, 10, -4 },
{ -49896, 10, -4 },
{ -42996, 10, -4 },
{ -42996, 10, -4 },
{ -4611, 10, -4 },
{ -4611, 10, -4 },
{ 41983, 10, -4 },
{ -18696, 10, -4 },
{ 17563, 10, -4 },
{ 41916, 10, -4 },
{ 10979, 10, -4 },
{ 49962, 10, -4 },
{ 26775, 10, -4 },
{ 49896, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
18,
19,
21,
21,
22,
23,
23,
25,
25,
26,
28,
29,
30,
31
},
aid2 {
3,
4,
5,
17,
2,
8,
25,
22,
26,
24,
24,
27,
28,
29,
27,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 623, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E0783C000000000000000000000000000000000000003468
81000000000000914000001A00000800000C14B09803300E800006008002204200000208002020
000888000688881D372286311AA27821A5C0150FB807C0E0FC0E20000108000840004000021000
108000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydrox
y-chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydro
xy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S)-2-[[(2R,3S)-
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-
6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydro
xy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S)-2-[[(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,5-bis
(oxidanyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydrox
y-chroman-7-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-
9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H
2/t14-,16?,17+,18-,19?,20+,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VLFIBROLAXKPQK-RJNJCGSWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -14, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.13186158"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H24O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=
C4)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3C([C@H]([C@@H](C(O
3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 19, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.13186158"
}
},
count {
heavy-atom 32,
atom-chiral 7,
atom-chiral-def 5,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}