PC-Compounds ::= {
{
id {
id cid 114777
},
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,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
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,
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,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
32,
33,
34,
35,
35,
37,
37,
38,
38,
40,
40
},
aid2 {
13,
25,
15,
27,
14,
53,
17,
55,
30,
59,
31,
60,
32,
61,
33,
62,
34,
63,
36,
39,
64,
41,
65,
14,
16,
42,
18,
43,
17,
20,
44,
19,
28,
21,
45,
22,
46,
47,
23,
26,
23,
29,
24,
48,
49,
25,
33,
50,
27,
34,
35,
30,
32,
37,
31,
51,
36,
52,
31,
36,
38,
40,
39,
54,
41,
56,
39,
57,
41,
58
},
order {
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 16,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 18,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 20,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 15,
bottom 21,
below 45,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 94109, 10, -4 },
{ 56534, 10, -4 },
{ 68188, 10, -4 },
{ 39339, 10, -4 },
{ 85507, 10, -4 },
{ 103324, 10, -4 },
{ 7109, 10, -3 },
{ 76221, 10, -4 },
{ 23921, 10, -4 },
{ 52881, 10, -4 },
{ 111615, 10, -4 },
{ 51512, 10, -4 },
{ 85507, 10, -4 },
{ 7679, 10, -3 },
{ 52881, 10, -4 },
{ 85623, 10, -4 },
{ 42993, 10, -4 },
{ 76674, 10, -4 },
{ 76683, 10, -4 },
{ 59116, 10, -4 },
{ 36758, 10, -4 },
{ 85276, 10, -4 },
{ 68865, 10, -4 },
{ 40411, 10, -4 },
{ 93993, 10, -4 },
{ 76683, 10, -4 },
{ 50299, 10, -4 },
{ 94683, 10, -4 },
{ 54777, 10, -4 },
{ 85623, 10, -4 },
{ 94683, 10, -4 },
{ 68865, 10, -4 },
{ 84995, 10, -4 },
{ 33792, 10, -4 },
{ 103034, 10, -4 },
{ 59116, 10, -4 },
{ 54254, 10, -4 },
{ 93914, 10, -4 },
{ 102994, 10, -4 },
{ 37522, 10, -4 },
{ 47822, 10, -4 },
{ 92917, 10, -4 },
{ 71385, 10, -4 },
{ 50616, 10, -4 },
{ 36862, 10, -4 },
{ 70581, 10, -4 },
{ 74486, 10, -4 },
{ 32655, 10, -4 },
{ 31467, 10, -4 },
{ 70245, 10, -4 },
{ 100041, 10, -4 },
{ 48577, 10, -4 },
{ 62783, 10, -4 },
{ 108404, 10, -4 },
{ 33208, 10, -4 },
{ 60395, 10, -4 },
{ 93818, 10, -4 },
{ 33638, 10, -4 },
{ 9084, 10, -3 },
{ 108706, 10, -4 },
{ 66545, 10, -4 },
{ 76078, 10, -4 },
{ 2, 10, 0 },
{ 111568, 10, -4 },
{ 47665, 10, -4 }
},
y {
{ -5075, 10, -4 },
{ -5766, 10, -4 },
{ 225, 10, -4 },
{ 14342, 10, -4 },
{ 40716, 10, -4 },
{ 30612, 10, -4 },
{ 41354, 10, -4 },
{ -35185, 10, -4 },
{ -18532, 10, -4 },
{ 37198, 10, -4 },
{ -35731, 10, -4 },
{ -40709, 10, -4 },
{ 24, 10, -4 },
{ -4875, 10, -4 },
{ 3542, 10, -4 },
{ 10024, 10, -4 },
{ 5033, 10, -4 },
{ -14874, 10, -4 },
{ 1537, 10, -3 },
{ 11361, 10, -4 },
{ -2786, 10, -4 },
{ -19974, 10, -4 },
{ 9135, 10, -4 },
{ -12094, 10, -4 },
{ -15075, 10, -4 },
{ 2537, 10, -3 },
{ -13585, 10, -4 },
{ 15162, 10, -4 },
{ 2037, 10, -3 },
{ 30717, 10, -4 },
{ 25578, 10, -4 },
{ 31605, 10, -4 },
{ -30387, 10, -4 },
{ -20137, 10, -4 },
{ -20248, 10, -4 },
{ 2938, 10, -3 },
{ -23221, 10, -4 },
{ -35768, 10, -4 },
{ -30664, 10, -4 },
{ -29862, 10, -4 },
{ -31415, 10, -4 },
{ 4189, 10, -4 },
{ -7913, 10, -4 },
{ 9314, 10, -4 },
{ 5957, 10, -4 },
{ -13727, 10, -4 },
{ -20676, 10, -4 },
{ 1863, 10, -4 },
{ -6018, 10, -4 },
{ 3091, 10, -4 },
{ 12042, 10, -4 },
{ 2037, 10, -3 },
{ -2813, 10, -4 },
{ -17148, 10, -4 },
{ 15266, 10, -4 },
{ -24074, 10, -4 },
{ -41967, 10, -4 },
{ -34695, 10, -4 },
{ 43878, 10, -4 },
{ 27533, 10, -4 },
{ 45572, 10, -4 },
{ -41384, 10, -4 },
{ -23335, 10, -4 },
{ -41931, 10, -4 },
{ -45572, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
16,
17,
19,
19,
20,
20,
22,
22,
24,
24,
25,
26,
26,
27,
28,
29,
30,
32,
33,
34,
35,
37,
38,
40
},
aid2 {
42,
3,
20,
19,
28,
4,
23,
26,
23,
29,
25,
33,
27,
34,
35,
30,
32,
37,
31,
36,
31,
36,
38,
40,
39,
41,
39,
41
}
}
}
}
}
},
charge 0,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 126, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E0783C000000000000000000000000000000000000003468
81020400000000914000001A00000800000C14A098023006800006008802A05200020208002020
000088004608C80D372286311A827820A5C0150BB907C0E0EC0E20000008000800004000001000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxychroman-2
-yl]benzo[7]annulen-6-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihy
dro-2H-1-benzopyran-2-yl]-6-benzo[7]annulenone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihy
droxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihy
dro-2H-chromen-2-yl]benzo[7]annulen-6-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,4,5-tris(oxidanyl)-1,8-bis[(2R,3R)-3,5,7-tris(oxidanyl)-
3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxychroman-2
-yl]benzocyclohepten-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5
-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(3
1)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IPMYMEWFZKHGAX-ZKSIBHASSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "564.12677620"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H24O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O
)C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=C
C(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)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 "2021.05.07"
},
value fval { 218, 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 "564.12677620"
}
},
count {
heavy-atom 41,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}