PC-Compounds ::= {
{
id {
id cid 16052015
},
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 {
p,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
18,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
42,
42,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
14,
15,
16,
17,
20,
26,
24,
25,
26,
31,
29,
39,
25,
28,
65,
36,
39,
30,
66,
34,
42,
35,
42,
40,
45,
41,
46,
43,
78,
79,
19,
20,
24,
47,
21,
25,
48,
22,
49,
23,
27,
50,
23,
32,
33,
51,
52,
28,
53,
37,
38,
30,
54,
30,
31,
55,
56,
36,
57,
34,
58,
35,
59,
35,
60,
61,
41,
62,
40,
63,
44,
64,
43,
43,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 19,
top 20,
bottom 24,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 21,
bottom 25,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 18,
bottom 22,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 23,
bottom 27,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 28,
bottom 4,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 26,
bottom 30,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 30,
bottom 31,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 29,
bottom 28,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 29,
bottom 36,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 5,
top 8,
bottom 44,
below 64,
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,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 7199, 10, -3 },
{ 5135, 10, -3 },
{ 42529, 10, -4 },
{ 85826, 10, -4 },
{ 25369, 10, -4 },
{ 6053, 10, -3 },
{ 25369, 10, -4 },
{ 34493, 10, -4 },
{ 49012, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 113312, 10, -4 },
{ 93312, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 62102, 10, -4 },
{ 76041, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4225, 10, -3 },
{ 60171, 10, -4 },
{ 4217, 10, -3 },
{ 51191, 10, -4 },
{ 6045, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 5151, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 38713, 10, -4 },
{ 94651, 10, -4 },
{ 51471, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 54999, 10, -4 },
{ 7644, 10, -3 },
{ 5135, 10, -3 },
{ 7404, 10, -3 },
{ 62111, 10, -4 },
{ 55938, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 50018, 10, -4 },
{ 3403, 10, -3 },
{ 58678, 10, -4 },
{ 36917, 10, -4 },
{ 65576, 10, -4 },
{ 62496, 10, -4 },
{ 66567, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 46123, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 32817, 10, -4 },
{ 4, 10, 0 },
{ 57671, 10, -4 },
{ 51447, 10, -4 },
{ 45271, 10, -4 },
{ 108872, 10, -4 },
{ 117341, 10, -4 },
{ 115072, 10, -4 },
{ 74231, 10, -4 },
{ 71962, 10, -4 },
{ 80431, 10, -4 },
{ 108681, 10, -4 },
{ 116412, 10, -4 }
},
y {
{ -43796, 10, -4 },
{ 1204, 10, -4 },
{ 11952, 10, -4 },
{ 16204, 10, -4 },
{ 41619, 10, -4 },
{ 812, 10, -4 },
{ 11204, 10, -4 },
{ 41688, 10, -4 },
{ 31204, 10, -4 },
{ -36229, 10, -4 },
{ -44612, 10, -4 },
{ -13796, 10, -4 },
{ -43796, 10, -4 },
{ -33796, 10, -4 },
{ -53796, 10, -4 },
{ -43796, 10, -4 },
{ -43796, 10, -4 },
{ 1204, 10, -4 },
{ -3796, 10, -4 },
{ -3796, 10, -4 },
{ -13796, 10, -4 },
{ -13796, 10, -4 },
{ -18796, 10, -4 },
{ 10922, 10, -4 },
{ 2875, 10, -4 },
{ 11204, 10, -4 },
{ -18796, 10, -4 },
{ 16204, 10, -4 },
{ 31204, 10, -4 },
{ 26204, 10, -4 },
{ 26204, 10, -4 },
{ -18865, 10, -4 },
{ -29211, 10, -4 },
{ -29281, 10, -4 },
{ -34489, 10, -4 },
{ 31272, 10, -4 },
{ -28796, 10, -4 },
{ -13796, 10, -4 },
{ 46896, 10, -4 },
{ -18796, 10, -4 },
{ -33796, 10, -4 },
{ -45685, 10, -4 },
{ -28796, 10, -4 },
{ 56896, 10, -4 },
{ -18796, 10, -4 },
{ -48796, 10, -4 },
{ 4855, 10, -4 },
{ -7243, 10, -4 },
{ 2404, 10, -4 },
{ -10696, 10, -4 },
{ 17122, 10, -4 },
{ 11582, 10, -4 },
{ 8104, 10, -4 },
{ 19304, 10, -4 },
{ 3551, 10, -3 },
{ 32404, 10, -4 },
{ 21897, 10, -4 },
{ -15703, 10, -4 },
{ -32249, 10, -4 },
{ 25419, 10, -4 },
{ 32286, 10, -4 },
{ -31896, 10, -4 },
{ -7596, 10, -4 },
{ 49965, 10, -4 },
{ 14304, 10, -4 },
{ 37404, 10, -4 },
{ -47603, 10, -4 },
{ -5175, 10, -3 },
{ 5692, 10, -3 },
{ 63096, 10, -4 },
{ 56872, 10, -4 },
{ -24166, 10, -4 },
{ -21896, 10, -4 },
{ -13427, 10, -4 },
{ -43427, 10, -4 },
{ -51896, 10, -4 },
{ -54166, 10, -4 },
{ -56896, 10, -4 },
{ -38427, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic
},
aid1 {
18,
19,
20,
21,
22,
22,
23,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
37,
38,
39,
40,
41
},
aid2 {
24,
48,
2,
27,
23,
32,
33,
2,
37,
38,
7,
55,
9,
57,
34,
35,
35,
41,
40,
44,
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 { 114, 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 "2021.10.14"
},
value ival 16
},
{
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 4
},
{
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 7
},
{
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 '00000371F0783E020000000000000000000000000001224000003468
C1020000000048D14000001A00000820000D14B09803320E80000710884220D208800208002020
000088010688881D373284311AA2702225C0150FA807CAE8FC8EA000010800104000C000061000
308000000000000000'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 "[4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-met
hyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-
tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl]
dihydrogen phosphate"
},
{
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 "[4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-met
hyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-
tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl]
dihydrogen phosphate"
},
{
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 "[4-[(8aR,9R)-5-[[(2R,4a
R,6R,7R,8R,8aS)-7,8-dihydroxy-2-meth
yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-o
xo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzod
ioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate"
},
{
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 "[4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-met
hyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-
tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl]
dihydrogen phosphate"
},
{
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 "[4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-2-methyl-7,8-bis(ox
idanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxidanylid
ene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dime
thoxy-phenyl] dihydrogen phosphate"
},
{
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 "[4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-met
hyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-keto-5a,6,8a,9
-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl]
dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(
43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(3
6-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2
,33,34,35)/t11-,15?,20-,21-,22+,23-,24-,25?,27-,29+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LIQODXNTTZAGID-PXUPSGQQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -7, 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 "668.15062196"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H33O16P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "668.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C
7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)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]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OC3C4COC
(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)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 { 207, 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 "668.15062196"
}
},
count {
heavy-atom 46,
atom-chiral 10,
atom-chiral-def 8,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}