PC-Compounds ::= {
{
id {
id cid 10456516
},
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
},
element {
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,
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,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31
},
aid2 {
13,
14,
18,
23,
11,
42,
19,
47,
23,
28,
50,
30,
51,
32,
52,
33,
53,
12,
17,
20,
34,
13,
15,
35,
14,
18,
21,
36,
16,
16,
37,
38,
19,
23,
39,
40,
22,
22,
24,
25,
26,
27,
41,
28,
43,
29,
44,
30,
45,
31,
46,
32,
32,
48,
33,
33,
49
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 12,
top 17,
bottom 20,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 13,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 21,
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,
52,
53
},
conformers {
{
x {
{ 59816, 10, -4 },
{ 42377, 10, -4 },
{ 86497, 10, -4 },
{ 77298, 10, -4 },
{ 24676, 10, -4 },
{ 25405, 10, -4 },
{ 86002, 10, -4 },
{ 4284, 10, -3 },
{ 68643, 10, -4 },
{ 42377, 10, -4 },
{ 77818, 10, -4 },
{ 51317, 10, -4 },
{ 68797, 10, -4 },
{ 59977, 10, -4 },
{ 77737, 10, -4 },
{ 68637, 10, -4 },
{ 33317, 10, -4 },
{ 51317, 10, -4 },
{ 68637, 10, -4 },
{ 42493, 10, -4 },
{ 68758, 10, -4 },
{ 59977, 10, -4 },
{ 33317, 10, -4 },
{ 33891, 10, -4 },
{ 5121, 10, -3 },
{ 77399, 10, -4 },
{ 60079, 10, -4 },
{ 34007, 10, -4 },
{ 51326, 10, -4 },
{ 77361, 10, -4 },
{ 6004, 10, -3 },
{ 42724, 10, -4 },
{ 68681, 10, -4 },
{ 37038, 10, -4 },
{ 83169, 10, -4 },
{ 6341, 10, -3 },
{ 79783, 10, -4 },
{ 83854, 10, -4 },
{ 31226, 10, -4 },
{ 27208, 10, -4 },
{ 59977, 10, -4 },
{ 91854, 10, -4 },
{ 28486, 10, -4 },
{ 56544, 10, -4 },
{ 8278, 10, -3 },
{ 54721, 10, -4 },
{ 77298, 10, -4 },
{ 56731, 10, -4 },
{ 54659, 10, -4 },
{ 2, 10, 0 },
{ 85978, 10, -4 },
{ 48245, 10, -4 },
{ 63261, 10, -4 }
},
y {
{ -5871, 10, -4 },
{ -36632, 10, -4 },
{ -835, 10, -4 },
{ -36286, 10, -4 },
{ -36527, 10, -4 },
{ 14259, 10, -4 },
{ 29473, 10, -4 },
{ 24058, 10, -4 },
{ 39406, 10, -4 },
{ -15939, 10, -4 },
{ -5801, 10, -4 },
{ -21286, 10, -4 },
{ -593, 10, -4 },
{ -16286, 10, -4 },
{ -16217, 10, -4 },
{ -21286, 10, -4 },
{ -21078, 10, -4 },
{ -31286, 10, -4 },
{ -31286, 10, -4 },
{ -594, 10, -3 },
{ 9407, 10, -4 },
{ -36286, 10, -4 },
{ -31494, 10, -4 },
{ -84, 10, -3 },
{ -104, 10, -3 },
{ 1444, 10, -3 },
{ 14373, 10, -4 },
{ 9159, 10, -4 },
{ 8959, 10, -4 },
{ 2444, 10, -3 },
{ 24373, 10, -4 },
{ 14059, 10, -4 },
{ 29407, 10, -4 },
{ -12788, 10, -4 },
{ -8932, 10, -4 },
{ 2476, 10, -4 },
{ -2207, 10, -3 },
{ -15204, 10, -4 },
{ -15241, 10, -4 },
{ -22139, 10, -4 },
{ -42486, 10, -4 },
{ -3955, 10, -4 },
{ -3878, 10, -4 },
{ -4202, 10, -4 },
{ 11361, 10, -4 },
{ 11253, 10, -4 },
{ -42486, 10, -4 },
{ 11997, 10, -4 },
{ 27452, 10, -4 },
{ 11221, 10, -4 },
{ 35673, 10, -4 },
{ 27096, 10, -4 },
{ 42486, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
12,
13,
14,
16,
18,
19,
20,
20,
21,
21,
24,
25,
26,
27,
28,
29,
30,
31
},
aid2 {
20,
3,
14,
18,
21,
16,
19,
22,
22,
24,
25,
26,
27,
28,
29,
30,
31,
32,
32,
33,
33
}
}
}
}
}
},
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 { 718, 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 9
},
{
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 2
},
{
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
C1020000000000915000001A00000800000D14A09802300E80000600880220D208000208002020
000888010688880D373286311A827A21A5C0150BB807C8ECFCCEA0000308000840004000061000
108000000000000000'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,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,
4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-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 "(2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,
4,9,10-tetrahydro-2H-pyrano[2,3-f][1]benzopyran-8-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 "(2R,3R,10S)-2,10-bis(3,4-dihydroxyphe
nyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-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 "(2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,
4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-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 "(2R,3R,10S)-2,10-bis[3,4-bis(oxidanyl)phenyl]-3,5-bis(oxid
anyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-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 "(2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,
4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-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/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-2
0-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19
,23,25-30H,7-8H2/t12-,19+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LKCOZWLUAKSRQM-IBUUURQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "452.11073221"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H20O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "452.4"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 10456516"
},
{
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(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(
=C(C=C5)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](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4
)O)O)O)C5=CC(=C(C=C5)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 { 157, 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 "452.11073221"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}