PC-Compounds ::= {
{
id {
id cid 25245094
},
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
},
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
},
charge {
{
aid 6,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32
},
aid2 {
16,
17,
16,
19,
13,
39,
14,
40,
15,
41,
18,
18,
22,
26,
24,
45,
25,
31,
49,
33,
50,
14,
15,
34,
16,
35,
17,
36,
37,
18,
38,
20,
21,
22,
42,
24,
43,
23,
24,
25,
27,
27,
28,
44,
29,
30,
31,
46,
32,
47,
33,
33,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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 any,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80861, 10, -4 },
{ 45839, 10, -4 },
{ 54938, 10, -4 },
{ 11554, 10, -3 },
{ 115617, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 72302, 10, -4 },
{ 54301, 10, -4 },
{ 72182, 10, -4 },
{ 63541, 10, -4 },
{ 54421, 10, -4 },
{ 63579, 10, -4 },
{ 809, 10, -2 },
{ 72259, 10, -4 },
{ 89579, 10, -4 },
{ 9822, 10, -3 },
{ 89618, 10, -4 },
{ 106899, 10, -4 },
{ 98297, 10, -4 },
{ 106938, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 3732, 10, -3 },
{ 40611, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 77695, 10, -4 },
{ 48908, 10, -4 },
{ 72282, 10, -4 },
{ 40422, 10, -4 },
{ 98196, 10, -4 },
{ 8426, 10, -3 },
{ 98321, 10, -4 },
{ 120922, 10, -4 },
{ 115641, 10, -4 }
},
y {
{ -16796, 10, -4 },
{ -16796, 10, -4 },
{ -46796, 10, -4 },
{ -36796, 10, -4 },
{ -36796, 10, -4 },
{ -21796, 10, -4 },
{ -6796, 10, -4 },
{ 13829, 10, -4 },
{ 13996, 10, -4 },
{ 2893, 10, -3 },
{ 23696, 10, -4 },
{ 43696, 10, -4 },
{ -36796, 10, -4 },
{ -31796, 10, -4 },
{ -31796, 10, -4 },
{ -21796, 10, -4 },
{ -21796, 10, -4 },
{ -16796, 10, -4 },
{ -6796, 10, -4 },
{ -1553, 10, -4 },
{ -1553, 10, -4 },
{ 8863, 10, -4 },
{ 13896, 10, -4 },
{ 8863, 10, -4 },
{ 23896, 10, -4 },
{ 23829, 10, -4 },
{ 28863, 10, -4 },
{ 28796, 10, -4 },
{ 23763, 10, -4 },
{ 38796, 10, -4 },
{ 28729, 10, -4 },
{ 43762, 10, -4 },
{ 38729, 10, -4 },
{ -39896, 10, -4 },
{ -37996, 10, -4 },
{ -28696, 10, -4 },
{ -24896, 10, -4 },
{ -15596, 10, -4 },
{ -49896, 10, -4 },
{ -42996, 10, -4 },
{ -42996, 10, -4 },
{ -4611, 10, -4 },
{ -4611, 10, -4 },
{ 35063, 10, -4 },
{ 10979, 10, -4 },
{ 17563, 10, -4 },
{ 41916, 10, -4 },
{ 49962, 10, -4 },
{ 26775, 10, -4 },
{ 49896, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wavy,
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 -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 78, 10, 1 }
},
{
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 12
},
{
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 6
},
{
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 3
},
{
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 '00000371E0783C000000000000000000000000000000000000003460
81000000000000814000001A00000800000C14B09803300E800006008802A0D208020208002420
000888014688C81D373686351EA27961A5E0150FB907CAECBCCE20000108000840004000021000
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,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-c
hromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate"
},
{
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,3S,4S,5R)-6-[[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-
1-benzopyran-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[2-(3,4-dihydr
oxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxoch
romen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[2-[3,4-bis(oxidanyl)phenyl]-5-oxidanyl-4-
oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-keto-
chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(
24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-2
4,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,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 "VSUOKLTVXQRUSG-DAZJWRSOSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "461.07200097"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H17O12-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=C(C=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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 206, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.07200097"
}
},
count {
heavy-atom 33,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}