PC-Compounds ::= {
{
id {
id cid 73607
},
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,
c,
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,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
14,
15,
15,
17,
11,
40,
12,
41,
13,
42,
19,
21,
16,
47,
22,
26,
32,
31,
56,
12,
13,
33,
14,
34,
15,
35,
16,
36,
37,
38,
39,
18,
23,
21,
22,
20,
24,
43,
22,
44,
45,
25,
26,
46,
27,
28,
26,
48,
29,
49,
30,
50,
31,
51,
31,
52,
53,
54,
55
},
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,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 15,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 2,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 20,
bottom 24,
below 43,
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 },
{ 86504, 10, -4 },
{ 25369, 10, -4 },
{ 86158, 10, -4 },
{ 51208, 10, -4 },
{ 129976, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77671, 10, -4 },
{ 95106, 10, -4 },
{ 94991, 10, -4 },
{ 77787, 10, -4 },
{ 86273, 10, -4 },
{ 5967, 10, -3 },
{ 103824, 10, -4 },
{ 6891, 10, -3 },
{ 5979, 10, -3 },
{ 103939, 10, -4 },
{ 112426, 10, -4 },
{ 112657, 10, -4 },
{ 121143, 10, -4 },
{ 121259, 10, -4 },
{ 51363, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 100439, 10, -4 },
{ 97044, 10, -4 },
{ 101108, 10, -4 },
{ 54277, 10, -4 },
{ 2, 10, 0 },
{ 69053, 10, -4 },
{ 98606, 10, -4 },
{ 112354, 10, -4 },
{ 112729, 10, -4 },
{ 126476, 10, -4 },
{ 57562, 10, -4 },
{ 51458, 10, -4 },
{ 45163, 10, -4 },
{ 135309, 10, -4 }
},
y {
{ -587, 10, -3 },
{ -587, 10, -3 },
{ -3587, 10, -3 },
{ -2587, 10, -3 },
{ -2587, 10, -3 },
{ 24272, 10, -4 },
{ -1087, 10, -3 },
{ -5726, 10, -4 },
{ 24921, 10, -4 },
{ 3877, 10, -3 },
{ -2587, 10, -3 },
{ -2087, 10, -3 },
{ -2087, 10, -3 },
{ -1087, 10, -3 },
{ -1087, 10, -3 },
{ -587, 10, -3 },
{ 413, 10, -3 },
{ 9373, 10, -4 },
{ 19172, 10, -4 },
{ 9172, 10, -4 },
{ 19372, 10, -4 },
{ 4273, 10, -4 },
{ 9373, 10, -4 },
{ 24071, 10, -4 },
{ 24822, 10, -4 },
{ 19788, 10, -4 },
{ 34071, 10, -4 },
{ 18972, 10, -4 },
{ 3897, 10, -3 },
{ 23871, 10, -4 },
{ 3387, 10, -3 },
{ 3492, 10, -3 },
{ -2897, 10, -3 },
{ -2707, 10, -3 },
{ -2707, 10, -3 },
{ -467, 10, -3 },
{ -467, 10, -3 },
{ -1121, 10, -4 },
{ -1121, 10, -4 },
{ -3897, 10, -3 },
{ -3207, 10, -3 },
{ -3207, 10, -3 },
{ 1601, 10, -3 },
{ 3322, 10, -4 },
{ 10178, 10, -4 },
{ 6314, 10, -4 },
{ -777, 10, -3 },
{ 3102, 10, -3 },
{ 37232, 10, -4 },
{ 12772, 10, -4 },
{ 4517, 10, -3 },
{ 20709, 10, -4 },
{ 34824, 10, -4 },
{ 41119, 10, -4 },
{ 35016, 10, -4 },
{ 35608, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
17,
17,
18,
19,
21,
23,
24,
24,
25,
27,
28,
29,
30
},
aid2 {
3,
4,
5,
16,
2,
18,
23,
21,
24,
25,
26,
27,
28,
26,
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 { 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 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 5
},
{
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 5
},
{
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 '00000371E0783C000000000000000000000000000000000000003468
81000000000000914000001A00000800000C14B09803320E800006008802A05200000208002420
000888010608C81D373686351AA27960A5E0150FB907C8ECECCE20000008000800004000001000
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 "(2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-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 "(2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[[(2S,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-o
ne"
},
{
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 "(2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3<
I>R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-
2-yl]oxy-2,3-dihydrochromen-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 "(2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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 "(2S)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxid
anyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-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 "(2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4
,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-
4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,
26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NEPMMBQHELYZIW-YMTXFHFDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 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 "448.13694696"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H24O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "448.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC2=C(C(=O)CC(O2)C3=CC=C(C=C3)O)C(=C1)OC4C(C(C(C(O4)C
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 "COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)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 { 155, 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 "448.13694696"
}
},
count {
heavy-atom 32,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}