PC-Compounds ::= {
{
id {
id cid 185617
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
19,
19,
20,
20,
21,
22,
23,
23,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32
},
aid2 {
16,
17,
16,
19,
13,
39,
14,
40,
15,
41,
18,
43,
18,
22,
26,
21,
45,
24,
46,
25,
33,
51,
14,
15,
34,
16,
35,
17,
36,
37,
18,
38,
20,
21,
22,
42,
24,
23,
24,
25,
27,
27,
28,
44,
29,
30,
31,
47,
32,
48,
33,
49,
33,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 15,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 16,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 13,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 2,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 18,
below 38,
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 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 86431, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 59793, 10, -4 },
{ 121229, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6851, 10, -3 },
{ 86511, 10, -4 },
{ 7749, 10, -3 },
{ 95191, 10, -4 },
{ 95229, 10, -4 },
{ 103832, 10, -4 },
{ 103909, 10, -4 },
{ 112511, 10, -4 },
{ 11255, 10, -3 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 7404, 10, -3 },
{ 3403, 10, -3 },
{ 827, 10, -2 },
{ 2, 10, 0 },
{ 77466, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 89872, 10, -4 },
{ 103808, 10, -4 },
{ 103933, 10, -4 },
{ 117868, 10, -4 },
{ 121253, 10, -4 }
},
y {
{ -16725, 10, -4 },
{ -16725, 10, -4 },
{ -46725, 10, -4 },
{ -36725, 10, -4 },
{ -36725, 10, -4 },
{ -21725, 10, -4 },
{ -6725, 10, -4 },
{ 13343, 10, -4 },
{ -6725, 10, -4 },
{ 13275, 10, -4 },
{ 28589, 10, -4 },
{ 43625, 10, -4 },
{ -36725, 10, -4 },
{ -31725, 10, -4 },
{ -31725, 10, -4 },
{ -21725, 10, -4 },
{ -21725, 10, -4 },
{ -16725, 10, -4 },
{ -6725, 10, -4 },
{ -1725, 10, -4 },
{ -1725, 10, -4 },
{ 8275, 10, -4 },
{ 13275, 10, -4 },
{ 8275, 10, -4 },
{ 2369, 10, -3 },
{ 23759, 10, -4 },
{ 28967, 10, -4 },
{ 28726, 10, -4 },
{ 38726, 10, -4 },
{ 23692, 10, -4 },
{ 43692, 10, -4 },
{ 28659, 10, -4 },
{ 38659, 10, -4 },
{ -39825, 10, -4 },
{ -37925, 10, -4 },
{ -28625, 10, -4 },
{ -15525, 10, -4 },
{ -15525, 10, -4 },
{ -49825, 10, -4 },
{ -33625, 10, -4 },
{ -42925, 10, -4 },
{ -4825, 10, -4 },
{ -18625, 10, -4 },
{ 35167, 10, -4 },
{ -3625, 10, -4 },
{ 10175, 10, -4 },
{ 41846, 10, -4 },
{ 17492, 10, -4 },
{ 49892, 10, -4 },
{ 25538, 10, -4 },
{ 49825, 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 {
8,
8,
13,
14,
15,
16,
17,
19,
19,
20,
21,
22,
23,
23,
25,
26,
28,
28,
29,
30,
31,
32
},
aid2 {
22,
26,
3,
4,
5,
2,
18,
20,
21,
22,
24,
23,
24,
25,
27,
27,
29,
30,
31,
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 { 777, 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 12
},
{
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 7
},
{
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
81000000000000814000001A00000800000C14B09803300E800006008802A0D208020208002420
000888014688C81D373686351EA27963A5E0150FB907CAECBCCE21000108000840004200021000
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 "(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-ox
o-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-o
xo-1-benzopyran-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[5,6
-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-c
arboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-ox
ochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5,6-bis(oxidanyl)-
4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid"
},
{
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,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-ke
to-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10
)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-2
2,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DJSISFGPUUYILV-ZFORQUDYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 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 "462.07982601"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H18O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "462.4"
},
{
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=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O
)O)O)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 "C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H](
[C@@H]([C@H](O4)C(=O)O)O)O)O)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 { 203, 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 "462.07982601"
}
},
count {
heavy-atom 33,
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
}
}
}