PC-Compounds ::= {
{
id {
id cid 5321398
},
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,
c,
c,
c,
c,
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,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
23,
23,
24,
25,
25,
26,
27,
28,
29,
29,
30,
30
},
aid2 {
14,
15,
15,
17,
11,
39,
12,
40,
13,
41,
16,
42,
26,
27,
24,
28,
50,
31,
51,
12,
13,
32,
14,
33,
15,
34,
16,
35,
36,
37,
38,
18,
19,
21,
43,
22,
44,
21,
22,
23,
45,
46,
24,
27,
25,
26,
28,
29,
47,
30,
31,
48,
31,
49
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 15,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 2,
bottom 13,
below 36,
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 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 95033, 10, -4 },
{ 77452, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 86431, 10, -4 },
{ 6851, 10, -3 },
{ 86511, 10, -4 },
{ 7749, 10, -3 },
{ 5672, 10, -3 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 7404, 10, -3 },
{ 2, 10, 0 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63105, 10, -4 },
{ 91892, 10, -4 },
{ 100438, 10, -4 },
{ 82809, 10, -4 }
},
y {
{ -27857, 10, -4 },
{ -27857, 10, -4 },
{ -57857, 10, -4 },
{ -47857, 10, -4 },
{ -47857, 10, -4 },
{ -32857, 10, -4 },
{ 27143, 10, -4 },
{ 12143, 10, -4 },
{ 27112, 10, -4 },
{ 57836, 10, -4 },
{ -47857, 10, -4 },
{ -42857, 10, -4 },
{ -42857, 10, -4 },
{ -32857, 10, -4 },
{ -32857, 10, -4 },
{ -27857, 10, -4 },
{ -17857, 10, -4 },
{ -12857, 10, -4 },
{ -12857, 10, -4 },
{ 2143, 10, -4 },
{ -2857, 10, -4 },
{ -2857, 10, -4 },
{ 12143, 10, -4 },
{ 17143, 10, -4 },
{ 27143, 10, -4 },
{ 32143, 10, -4 },
{ 17143, 10, -4 },
{ 32212, 10, -4 },
{ 42558, 10, -4 },
{ 42628, 10, -4 },
{ 47836, 10, -4 },
{ -50957, 10, -4 },
{ -39757, 10, -4 },
{ -39757, 10, -4 },
{ -26657, 10, -4 },
{ -26657, 10, -4 },
{ -23107, 10, -4 },
{ -23107, 10, -4 },
{ -60957, 10, -4 },
{ -54057, 10, -4 },
{ -44757, 10, -4 },
{ -29757, 10, -4 },
{ -15957, 10, -4 },
{ -15957, 10, -4 },
{ 243, 10, -4 },
{ 243, 10, -4 },
{ 14043, 10, -4 },
{ 45596, 10, -4 },
{ 45707, 10, -4 },
{ 3015, 10, -3 },
{ 60957, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
12,
13,
14,
15,
17,
17,
18,
19,
20,
20,
23,
23,
24,
25,
25,
26,
28,
29,
30
},
aid2 {
26,
27,
3,
4,
5,
16,
2,
18,
19,
21,
22,
21,
22,
24,
27,
25,
26,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 675, 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 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 4
},
{
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 '00000371E0783C000000000000000000000000000000000000003460
81000000000000814000001A00000800000C14B09803300E800006008802A05200000208002420
000888010608C81D373686351AA27960A5E0150FB987C8ECFCCE20000008000800004000001000
100000000000000000'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 "5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h
ydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one"
},
{
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 "5,7-dihydroxy-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(
hydroxymethyl)-2-oxanyl]oxy]phenyl]-1-benzopyran-4-one"
},
{
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 "5,7-dihydroxy-3-[4-[(2S,3R,4S,5S
I>,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-
one"
},
{
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 "5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h
ydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one"
},
{
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 "3-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidan
yl)oxan-2-yl]oxyphenyl]-5,7-bis(oxidanyl)chromen-4-one"
},
{
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 "5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-me
thylol-tetrahydropyran-2-yl]oxyphenyl]chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-
11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-2
8H,7H2/t15-,18-,19+,20-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ISQRJFLLIDGZEP-CMWLGVBASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 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 "432.10564683"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H20O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.4"
},
{
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(=CC=C1C2=COC3=CC(=CC(=C3C2=O)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=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)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 { 166, 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 "432.10564683"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}