PC-Compounds ::= {
{
id {
id cid 444254
},
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,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
42,
43,
43,
44,
44
},
aid2 {
22,
25,
23,
25,
27,
30,
30,
32,
21,
70,
24,
72,
26,
73,
36,
42,
29,
74,
31,
77,
33,
80,
34,
81,
38,
82,
39,
83,
41,
84,
42,
85,
43,
86,
44,
87,
20,
28,
55,
21,
23,
45,
24,
46,
26,
27,
47,
35,
48,
25,
49,
50,
29,
51,
39,
52,
31,
37,
53,
30,
54,
56,
33,
57,
34,
36,
58,
38,
59,
41,
60,
61,
62,
63,
43,
64,
40,
65,
40,
66,
67,
68,
44,
42,
69,
71,
75,
76,
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,
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,
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
}
},
stereo {
tetrahedral {
center 20,
above 19,
top 21,
bottom 23,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 20,
bottom 24,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 26,
bottom 27,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 20,
bottom 35,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 25,
bottom 21,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 2,
bottom 24,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 22,
bottom 29,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 22,
bottom 39,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 19,
top 37,
bottom 31,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 30,
bottom 26,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 29,
bottom 4,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 10,
top 28,
bottom 33,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 34,
bottom 36,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 11,
top 38,
bottom 31,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 12,
top 32,
bottom 41,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 8,
top 32,
bottom 43,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 13,
top 33,
bottom 40,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 15,
top 42,
bottom 34,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 8,
top 16,
bottom 41,
below 71,
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,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3732, 10, -3 },
{ 7404, 10, -3 },
{ 5135, 10, -3 },
{ 71962, 10, -4 },
{ 6538, 10, -3 },
{ 85991, 10, -4 },
{ 5691, 10, -3 },
{ 6538, 10, -3 },
{ 6311, 10, -3 },
{ 63301, 10, -4 },
{ 6001, 10, -3 },
{ 7404, 10, -3 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 85991, 10, -4 },
{ 25369, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 4269, 10, -3 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 6538, 10, -3 },
{ 100021, 10, -4 },
{ 827, 10, -2 },
{ 3732, 10, -3 },
{ 94651, 10, -4 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 827, 10, -2 }
},
y {
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, -1 },
{ -55, 10, -1 },
{ -65, 10, -1 },
{ 35, 10, -1 },
{ -55, 10, -1 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, 0 },
{ 35, 10, -1 },
{ -55, 10, -1 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -281, 10, -2 },
{ -262, 10, -2 },
{ 38, 10, -2 },
{ -169, 10, -2 },
{ -38, 10, -2 },
{ -19, 10, -2 },
{ 19, 10, -2 },
{ 262, 10, -2 },
{ -338, 10, -2 },
{ 38, 10, -2 },
{ -381, 10, -2 },
{ 169, 10, -2 },
{ -562, 10, -2 },
{ 319, 10, -2 },
{ -581, 10, -2 },
{ 338, 10, -2 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ 431, 10, -2 },
{ -288, 10, -2 },
{ -469, 10, -2 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 562, 10, -2 },
{ -312, 10, -2 },
{ 581, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
{ -612, 10, -2 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ -681, 10, -2 },
{ 381, 10, -2 },
{ -519, 10, -2 },
{ 381, 10, -2 },
{ 612, 10, -2 },
{ 681, 10, -2 },
{ 462, 10, -2 },
{ -219, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
36,
38,
41,
42
},
aid2 {
19,
5,
1,
35,
6,
1,
7,
39,
19,
9,
4,
10,
4,
11,
12,
43,
13,
15,
16
}
}
}
}
}
},
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 { 962, 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 19
},
{
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 14
},
{
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 9
},
{
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 '00000371F07A3E000000000000000000000000000000000000002448
91000000000000000000001E00100800000C3CF18007020802C006008002204200008000002000
0000088008000813140200810027500007D0009F1003F0E02C0000000000000000000000000000
000000000000000000'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,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3
,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cycl
ohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)t
etrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol"
},
{
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,5S,6R)-5-[[(2R,3R,4R,5S,6R)-5-[[(2R,3R,4S,5S,6R)
-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1
-cyclohex-2-enyl]amino]-2-oxanyl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl
]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol"
},
{
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,5S,6R)-5-[(2<
I>R,3R,4R,5S,6R)-5-[(2R,3R,4S
,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5
S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]ox
an-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan
e-2,3,4-triol"
},
{
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,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3
,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cycl
ohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ox
y-6-(hydroxymethyl)oxane-2,3,4-triol"
},
{
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,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-6-(
hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-t
ris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy
-3,4-bis(oxidanyl)oxan-2-yl]oxy-oxane-2,3,4-triol"
},
{
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,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3
,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-methylol-cyclohex-2
-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methylol-tetrahydropyr
an-2-yl]oxy-6-methylol-tetrahydropyran-2,3,4-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8
)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(
39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,1
7-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XUFXOAAUWZOOIT-SXARVLRPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -85, 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 "645.24801352"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H43NO18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "645.6"
},
{
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(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)
NC4C=C(C(C(C4O)O)O)CO"
},
{
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](O[C@@H](
[C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C(
[C@H]([C@@H]([C@H]4O)O)O)CO"
},
{
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 { 321, 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 "645.24801352"
}
},
count {
heavy-atom 44,
atom-chiral 19,
atom-chiral-def 19,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}