PC-Compounds ::= {
{
id {
id cid 165580
},
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,
n,
n,
n,
n,
n,
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,
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,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42
},
aid2 {
20,
26,
21,
30,
26,
29,
27,
32,
23,
66,
30,
36,
32,
40,
28,
71,
33,
80,
35,
81,
37,
82,
38,
84,
39,
83,
41,
87,
22,
58,
59,
24,
61,
62,
31,
72,
73,
34,
78,
79,
42,
85,
86,
21,
23,
43,
22,
44,
25,
45,
24,
46,
25,
47,
48,
49,
28,
50,
28,
29,
51,
52,
38,
53,
31,
54,
33,
55,
34,
56,
35,
57,
37,
60,
36,
63,
41,
64,
39,
65,
67,
68,
40,
69,
42,
70,
74,
75,
76,
77
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 1,
top 21,
bottom 23,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 22,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 15,
top 25,
bottom 21,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 24,
bottom 20,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 16,
top 23,
bottom 25,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 28,
bottom 3,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 28,
bottom 29,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 26,
bottom 27,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 27,
bottom 38,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 2,
top 6,
bottom 31,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 17,
top 30,
bottom 33,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 7,
bottom 34,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 9,
top 35,
bottom 31,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 18,
top 32,
bottom 37,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 10,
top 33,
bottom 36,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 6,
top 35,
bottom 41,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 11,
top 39,
bottom 34,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 13,
top 37,
bottom 40,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 7,
top 42,
bottom 39,
below 70,
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,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
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{ 68671, 10, -4 },
{ 104548, 10, -4 },
{ 122149, 10, -4 },
{ 98671, 10, -4 },
{ 5135, 10, -3 },
{ 13233, 10, -3 },
{ 101458, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 1566, 10, -2 },
{ 121104, 10, -4 },
{ 158691, 10, -4 },
{ 25369, 10, -4 },
{ 58671, 10, -4 },
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{ 68671, 10, -4 },
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{ 83671, 10, -4 },
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{ 68671, 10, -4 },
{ 88671, 10, -4 },
{ 83671, 10, -4 },
{ 73671, 10, -4 },
{ 98671, 10, -4 },
{ 114059, 10, -4 },
{ 104548, 10, -4 },
{ 114059, 10, -4 },
{ 6001, 10, -3 },
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{ 4269, 10, -3 },
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{ 156662, 10, -4 },
{ 2, 10, 0 }
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y {
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{ 1936, 10, -4 },
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{ 22526, 10, -4 },
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{ -18455, 10, -4 },
{ -8455, 10, -4 },
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{ 5205, 10, -4 },
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{ 8496, 10, -4 },
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{ -18242, 10, -4 },
{ 19235, 10, -4 },
{ 185, 10, -3 },
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{ 4035, 10, -4 },
{ 7391, 10, -4 },
{ -25663, 10, -4 },
{ -29655, 10, -4 },
{ -20355, 10, -4 },
{ 1294, 10, -4 },
{ 1294, 10, -4 },
{ 19708, 10, -4 },
{ 1326, 10, -3 },
{ -29733, 10, -4 },
{ -2861, 10, -3 },
{ -36555, 10, -4 },
{ -29655, 10, -4 },
{ -15432, 10, -4 },
{ -1708, 10, -4 },
{ 21012, 10, -4 },
{ 23926, 10, -4 },
{ 14115, 10, -4 },
{ -5355, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
20,
21,
22,
23,
24,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
39,
40
},
aid2 {
1,
2,
15,
5,
16,
1,
4,
8,
38,
2,
17,
4,
9,
18,
10,
41,
11,
13,
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 { 87, 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 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 13
},
{
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 '00000371F07BBC000000000000000000000000000001200000003448
80000000000000000000001E0010080000083CF180070008004006000000000000000000000000
0000008000000013100200C000234000071000070001F0700D0000000000000000000080001408
00A000000000000000'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,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-
5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(h
ydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydr
oxymethyl)tetrahydrofuran-3-yl]oxy-tetrahydropyran-3,4-diol"
},
{
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,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[[(2R,3S,4R,5S)
-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-
(hydroxymethyl)-2-oxanyl]oxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymeth
yl)-3-oxolanyl]oxy]oxane-3,4-diol"
},
{
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,3S,4R,5R,6R)-5-amin
o-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2
R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4<
I>R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]
oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,
4-diol"
},
{
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,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-
5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(h
ydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)
oxolan-3-yl]oxyoxane-3,4-diol"
},
{
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,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)
-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-6-(hydroxyme
thyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethy
l)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol"
},
{
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,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-
5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-me
thylol-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-methylol-te
trahydrofuran-3-yl]oxy-tetrahydropyran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-
19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33
)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-
,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UOZODPSAJZTQNH-LSWIJEOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -87, 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 "615.29630113"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H45N5O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "615.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C
(C(C(O4)CN)O)O)N)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([
C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H](
[C@@H]([C@@H](O4)CN)O)O)N)O)O)N"
},
{
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 { 347, 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 "615.29630113"
}
},
count {
heavy-atom 42,
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
}
}
}