PC-Compounds ::= {
{
id {
id cid 83489
},
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,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
element {
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
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,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
37,
37,
38,
38,
39,
39,
40,
41,
41
},
aid2 {
16,
24,
21,
25,
21,
26,
17,
58,
24,
28,
18,
59,
19,
60,
20,
61,
22,
62,
23,
63,
30,
32,
35,
71,
36,
40,
73,
42,
74,
17,
25,
43,
18,
44,
19,
45,
24,
46,
21,
22,
47,
48,
23,
49,
26,
50,
51,
52,
53,
27,
54,
55,
56,
57,
29,
31,
30,
64,
33,
35,
66,
34,
37,
65,
35,
36,
36,
67,
68,
38,
39,
40,
69,
41,
70,
42,
42,
72
},
order {
single,
single,
single,
single,
single,
single,
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,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 17,
bottom 25,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 18,
bottom 16,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 17,
bottom 19,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 24,
bottom 18,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 21,
bottom 22,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 3,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 20,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 10,
top 26,
bottom 22,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 5,
bottom 19,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 27,
bottom 23,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 11,
top 34,
bottom 37,
below 65,
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,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 59589, 10, -4 },
{ 41934, 10, -4 },
{ 3355, 10, -3 },
{ 68384, 10, -4 },
{ 51102, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6863, 10, -3 },
{ 5955, 10, -3 },
{ 5963, 10, -3 },
{ 50948, 10, -4 },
{ 50871, 10, -4 },
{ 42268, 10, -4 },
{ 5067, 10, -3 },
{ 4223, 10, -3 },
{ 50986, 10, -4 },
{ 59666, 10, -4 },
{ 42345, 10, -4 },
{ 59704, 10, -4 },
{ 42384, 10, -4 },
{ 51063, 10, -4 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 71962, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 3403, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 94651, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 73976, 10, -4 },
{ 56329, 10, -4 },
{ 59582, 10, -4 },
{ 4017, 10, -3 },
{ 36158, 10, -4 },
{ 65023, 10, -4 },
{ 36964, 10, -4 },
{ 41838, 10, -4 },
{ 37026, 10, -4 },
{ 68408, 10, -4 },
{ 45744, 10, -4 }
},
y {
{ -17787, 10, -4 },
{ -42787, 10, -4 },
{ -42787, 10, -4 },
{ -42787, 10, -4 },
{ -2787, 10, -4 },
{ -32787, 10, -4 },
{ -12787, 10, -4 },
{ -62787, 10, -4 },
{ -72787, 10, -4 },
{ -62787, 10, -4 },
{ 27733, 10, -4 },
{ -2514, 10, -4 },
{ 12833, 10, -4 },
{ 62699, 10, -4 },
{ 72766, 10, -4 },
{ -27787, 10, -4 },
{ -32787, 10, -4 },
{ -27787, 10, -4 },
{ -17787, 10, -4 },
{ -57787, 10, -4 },
{ -47787, 10, -4 },
{ -62787, 10, -4 },
{ -57787, 10, -4 },
{ -12787, 10, -4 },
{ -32787, 10, -4 },
{ -47787, 10, -4 },
{ -42787, 10, -4 },
{ 2213, 10, -4 },
{ 1263, 10, -3 },
{ 17733, 10, -4 },
{ -296, 10, -3 },
{ 32766, 10, -4 },
{ 12766, 10, -4 },
{ 278, 10, -2 },
{ 2352, 10, -4 },
{ 178, 10, -2 },
{ 42766, 10, -4 },
{ 47733, 10, -4 },
{ 478, 10, -2 },
{ 57733, 10, -4 },
{ 578, 10, -2 },
{ 62766, 10, -4 },
{ -24687, 10, -4 },
{ -35887, 10, -4 },
{ -24687, 10, -4 },
{ -11587, 10, -4 },
{ -63987, 10, -4 },
{ -41587, 10, -4 },
{ -65887, 10, -4 },
{ -63987, 10, -4 },
{ -9687, 10, -4 },
{ -26961, 10, -4 },
{ -33863, 10, -4 },
{ -41587, 10, -4 },
{ -37417, 10, -4 },
{ -39687, 10, -4 },
{ -48156, 10, -4 },
{ -45887, 10, -4 },
{ -29687, 10, -4 },
{ -6587, 10, -4 },
{ -59687, 10, -4 },
{ -75887, 10, -4 },
{ -59687, 10, -4 },
{ 15771, 10, -4 },
{ 35846, 10, -4 },
{ -916, 10, -3 },
{ 33634, 10, -4 },
{ 26747, 10, -4 },
{ 44612, 10, -4 },
{ 4472, 10, -3 },
{ -8713, 10, -4 },
{ 6092, 10, -3 },
{ 68899, 10, -4 },
{ 75887, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
23,
24,
26,
28,
28,
29,
30,
31,
32,
33,
37,
37,
38,
39,
40,
41
},
aid2 {
25,
4,
6,
7,
8,
2,
9,
10,
5,
27,
29,
31,
30,
33,
35,
37,
35,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 924, 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 15
},
{
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 9
},
{
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 6
},
{
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 '00000371F0783C000000000000000000000000000000000000003468
91020000000000914000001A00000800000C14B09803320E800006008802A05200000208002420
000888010688C81D373686351AA27961A5E0150FB907C8ECFCCE20000108000840004000021000
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)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)
-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyr
an-2-yl]oxymethyl]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-(3,4-dihydroxyphenyl)-5-hydroxy-7-[[(2S,3R,4S,5S,6R
)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy
methyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-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 "(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyme
thyl]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-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)
-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxym
ethyl]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)-2-[3,4-bis(oxidanyl)phenyl]-7-[(2S,3R,4S,5S,6R)-6-[[(
2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(o
xidanyl)oxan-2-yl]oxy-5-oxidanyl-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-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)
-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyr
an-2-yl]oxymethyl]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/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-
21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12
(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-
,24+,25+,26+,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OMQADRGFMLGFJF-MNPJBKLOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -14, 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 "596.17412031"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H32O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=C
C(=C(C=C5)O)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 "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H](
[C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)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 { 245, 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 "596.17412031"
}
},
count {
heavy-atom 42,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}