PC-Compounds ::= {
{
id {
id cid 29231
},
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 {
cl,
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
},
charge {
{
aid 1,
value -1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41,
42,
42
},
aid2 {
17,
25,
22,
26,
22,
27,
18,
59,
19,
60,
25,
29,
20,
61,
21,
62,
23,
63,
24,
64,
30,
34,
35,
71,
40,
72,
41,
73,
43,
74,
18,
26,
44,
19,
45,
20,
46,
25,
47,
22,
23,
48,
49,
24,
50,
27,
51,
52,
53,
54,
28,
55,
56,
57,
58,
30,
31,
33,
32,
65,
34,
35,
37,
38,
36,
39,
40,
66,
41,
67,
42,
68,
40,
69,
43,
43,
70
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 18,
bottom 26,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 19,
bottom 17,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 18,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 25,
bottom 19,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 22,
bottom 23,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 21,
bottom 4,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 10,
top 21,
bottom 24,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 11,
top 27,
bottom 23,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 7,
bottom 20,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 28,
bottom 24,
below 55,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 78003, 10, -4 },
{ 95323, 10, -4 },
{ 78003, 10, -4 },
{ 95323, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 26042, 10, -4 },
{ 60682, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 103984, 10, -4 },
{ 103984, 10, -4 },
{ 69343, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 86663, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 43362, 10, -4 },
{ 34702, 10, -4 },
{ 78003, 10, -4 },
{ 60682, 10, -4 },
{ 34702, 10, -4 },
{ 26042, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 52022, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 86663, 10, -4 },
{ 78003, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 95323, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 63973, 10, -4 },
{ 83372, 10, -4 },
{ 92033, 10, -4 },
{ 92033, 10, -4 },
{ 57392, 10, -4 },
{ 52022, 10, -4 },
{ 37993, 10, -4 },
{ 29332, 10, -4 },
{ 83372, 10, -4 },
{ 58562, 10, -4 },
{ 54577, 10, -4 },
{ 34702, 10, -4 },
{ 29141, 10, -4 },
{ 20672, 10, -4 },
{ 22942, 10, -4 },
{ 83372, 10, -4 },
{ 100693, 10, -4 },
{ 95323, 10, -4 },
{ 66052, 10, -4 },
{ 37993, 10, -4 },
{ 20672, 10, -4 },
{ 60682, 10, -4 },
{ 43154, 10, -4 },
{ 86663, 10, -4 },
{ 72634, 10, -4 },
{ 28665, 10, -4 },
{ 86663, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 109353, 10, -4 },
{ 103984, 10, -4 }
},
y {
{ 4595, 10, -3 },
{ 95, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ -1405, 10, -3 },
{ 1595, 10, -3 },
{ 595, 10, -3 },
{ -4405, 10, -3 },
{ -5405, 10, -3 },
{ -4405, 10, -3 },
{ 3595, 10, -3 },
{ 5604, 10, -4 },
{ 36192, 10, -4 },
{ 3095, 10, -3 },
{ 5095, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ -3905, 10, -3 },
{ -2905, 10, -3 },
{ -4405, 10, -3 },
{ -3905, 10, -3 },
{ 595, 10, -3 },
{ -1405, 10, -3 },
{ -2905, 10, -3 },
{ -2405, 10, -3 },
{ 2095, 10, -3 },
{ 3095, 10, -3 },
{ 1595, 10, -3 },
{ 2095, 10, -3 },
{ 3595, 10, -3 },
{ 3095, 10, -3 },
{ 15603, 10, -4 },
{ 36297, 10, -4 },
{ 3095, 10, -3 },
{ 4595, 10, -3 },
{ 20742, 10, -4 },
{ 31158, 10, -4 },
{ 3595, 10, -3 },
{ 5095, 10, -3 },
{ 4595, 10, -3 },
{ -595, 10, -3 },
{ -1715, 10, -3 },
{ -595, 10, -3 },
{ -215, 10, -3 },
{ -3595, 10, -3 },
{ -2285, 10, -3 },
{ -4715, 10, -3 },
{ -3595, 10, -3 },
{ 905, 10, -3 },
{ -8224, 10, -4 },
{ -15127, 10, -4 },
{ -2285, 10, -3 },
{ -18681, 10, -4 },
{ -2095, 10, -3 },
{ -29419, 10, -4 },
{ -2715, 10, -3 },
{ -1095, 10, -3 },
{ 1215, 10, -3 },
{ -4095, 10, -3 },
{ -5715, 10, -3 },
{ -4095, 10, -3 },
{ 975, 10, -3 },
{ 42496, 10, -4 },
{ 2475, 10, -3 },
{ 4905, 10, -3 },
{ 17621, 10, -4 },
{ 5715, 10, -3 },
{ 2442, 10, -4 },
{ 33112, 10, -4 },
{ 3405, 10, -3 },
{ 5715, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
17,
18,
19,
20,
21,
22,
23,
24,
25,
27,
29,
29,
31,
32,
32,
33,
33,
34,
35,
36,
37,
38,
39,
41,
42
},
aid2 {
30,
34,
26,
5,
6,
8,
9,
3,
10,
11,
7,
28,
30,
31,
32,
34,
35,
37,
38,
36,
39,
40,
41,
42,
40,
43,
43
}
}
}
}
}
},
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 { 883, 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 10
},
{
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 '00000371E0783C000400000000000000000000000000000000003468
9102000000000091F400001A00000800000C14B09803320EC00006408802A05200020208002420
000888014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000
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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyp
henyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-
yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol;chloride"
},
{
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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxy
phenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]meth
oxy]-6-methyloxane-3,4,5-triol;chloride"
},
{
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 "(2R,3R,4R,5R,6S)-2-[[(2
R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5
,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methylo
xane-3,4,5-triol;chloride"
},
{
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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyp
henyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6
-methyloxane-3,4,5-triol;chloride"
},
{
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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3,4-bis(oxidan
yl)phenyl]-5,7-bis(oxidanyl)chromenylium-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-y
l]methoxy]-6-methyl-oxane-3,4,5-triol;chloride"
},
{
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 "(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxy
phenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyr
an-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8
-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-
3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-
,18+,19-,20+,21+,22-,23+,24+,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 "ADZHXBNWNZIHIX-XYGAWYNKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "630.1351480"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H31ClO15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "631.0"
},
{
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=CC4=C(C=C(C=C4[O+]=C3C5=C
C(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]"
},
{
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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl
-]"
},
{
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 { 24, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "630.1351480"
}
},
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 2,
tautomers -1
}
}
}