PC-Compounds ::= {
{
id {
id cid 30231
},
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,
75,
76,
77,
78,
79
},
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,
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,
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,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
43,
43,
43
},
aid2 {
16,
19,
21,
22,
19,
25,
17,
59,
21,
28,
18,
60,
20,
61,
23,
62,
24,
63,
26,
64,
31,
69,
32,
70,
34,
42,
43,
40,
76,
17,
21,
44,
18,
45,
22,
46,
20,
47,
23,
48,
49,
26,
50,
24,
51,
25,
52,
27,
53,
54,
55,
56,
57,
58,
29,
30,
32,
65,
31,
66,
33,
33,
34,
35,
36,
67,
68,
37,
71,
72,
38,
39,
40,
73,
41,
74,
42,
42,
75,
77,
78,
79
},
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 21,
bottom 17,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 18,
bottom 16,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 17,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 20,
bottom 3,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 19,
bottom 23,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 5,
bottom 16,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 18,
bottom 26,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 20,
bottom 24,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 25,
bottom 23,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 27,
bottom 24,
below 53,
parity counterclockwise,
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,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 9136, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 100021, 10, -4 },
{ 80622, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 103312, 10, -4 },
{ 2, 10, 0 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 45981, 10, -4 },
{ 9136, 10, -3 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 117341, 10, -4 },
{ 118172, 10, -4 },
{ 111972, 10, -4 },
{ 105772, 10, -4 }
},
y {
{ -4595, 10, -3 },
{ -2595, 10, -3 },
{ -3095, 10, -3 },
{ -5595, 10, -3 },
{ -2595, 10, -3 },
{ -4595, 10, -3 },
{ -5595, 10, -3 },
{ -4595, 10, -3 },
{ -2595, 10, -3 },
{ -3095, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ 4905, 10, -3 },
{ 2905, 10, -3 },
{ -4095, 10, -3 },
{ -4595, 10, -3 },
{ -4095, 10, -3 },
{ -4095, 10, -3 },
{ -4595, 10, -3 },
{ -3095, 10, -3 },
{ -3095, 10, -3 },
{ -4095, 10, -3 },
{ -3095, 10, -3 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 1405, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ 3405, 10, -3 },
{ 2905, 10, -3 },
{ 4405, 10, -3 },
{ 3405, 10, -3 },
{ 4905, 10, -3 },
{ 4405, 10, -3 },
{ 5905, 10, -3 },
{ -4715, 10, -3 },
{ -4905, 10, -3 },
{ -4715, 10, -3 },
{ -4715, 10, -3 },
{ -4905, 10, -3 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -4715, 10, -3 },
{ -3405, 10, -3 },
{ -2285, 10, -3 },
{ -212, 10, -2 },
{ -212, 10, -2 },
{ -1595, 10, -3 },
{ -975, 10, -3 },
{ -1595, 10, -3 },
{ -5905, 10, -3 },
{ -5215, 10, -3 },
{ -5905, 10, -3 },
{ -4285, 10, -3 },
{ -1975, 10, -3 },
{ -2785, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ 13224, 10, -4 },
{ 20127, 10, -4 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 34876, 10, -4 },
{ 27973, 10, -4 },
{ 2285, 10, -3 },
{ 4715, 10, -3 },
{ 5525, 10, -3 },
{ 3215, 10, -3 },
{ 5905, 10, -3 },
{ 6525, 10, -3 },
{ 5905, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
28,
28,
29,
30,
31,
32,
37,
37,
38,
39,
40,
41
},
aid2 {
1,
4,
6,
1,
7,
5,
26,
8,
9,
27,
29,
30,
32,
31,
33,
33,
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 { 882, 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 10
},
{
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
81000000000000014000001A00000800000C14B09803320E800006008802A05200000208002420
000888010688C81D373686351AA27963A5E0150FB907C8ECFCCE20000108000840004000021000
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 "1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydro
pyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-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 "1-[4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-
[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-d
ihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone"
},
{
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 "1-[4-[(2S,3R,4S,5S,6R)-
4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6<
I>S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphen
yl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-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 "1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihyd
roxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-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 "1-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6
S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2
,6-bis(oxidanyl)phenyl]-3-(4-methoxy-3-oxidanyl-phenyl)propan-1-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 "1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,
4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2
-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-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/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-
24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(
39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,
24-,25+,26+,27-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ITVGXXMINPYUHD-CUVHLRMHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -3, 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 "612.20542044"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H36O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "612.6"
},
{
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)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=
C(C=C4)OC)O)O)CO)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)O[C@@H]2[C@H]([C@@H]([
C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)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 "612.20542044"
}
},
count {
heavy-atom 43,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}