PC-Compounds ::= {
{
id {
id cid 70634129
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
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,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
37,
37,
37,
20,
26,
21,
27,
26,
32,
23,
59,
27,
34,
29,
66,
30,
67,
31,
68,
33,
69,
36,
72,
38,
73,
38,
22,
54,
55,
24,
57,
58,
28,
62,
63,
35,
70,
71,
21,
22,
39,
23,
40,
25,
41,
24,
42,
25,
43,
44,
45,
28,
46,
30,
47,
29,
48,
31,
49,
33,
50,
32,
51,
35,
52,
34,
53,
36,
56,
60,
61,
64,
65,
38
},
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 4,
top 21,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 20,
bottom 23,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 16,
top 25,
bottom 20,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 21,
bottom 24,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 17,
top 23,
bottom 25,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 6,
bottom 28,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 30,
bottom 8,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 18,
top 26,
bottom 29,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 31,
bottom 28,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 10,
top 27,
bottom 33,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 11,
top 29,
bottom 32,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 6,
top 31,
bottom 35,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 12,
top 30,
bottom 34,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 8,
top 33,
bottom 36,
below 56,
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
},
conformers {
{
x {
{ 56136, 10, -4 },
{ 42475, 10, -4 },
{ 46136, 10, -4 },
{ 48671, 10, -4 },
{ 68671, 10, -4 },
{ 3135, 10, -3 },
{ 78671, 10, -4 },
{ 84548, 10, -4 },
{ 3135, 10, -3 },
{ 81458, 10, -4 },
{ 1403, 10, -3 },
{ 102149, 10, -4 },
{ 111285, 10, -4 },
{ 68456, 10, -4 },
{ 59796, 10, -4 },
{ 38671, 10, -4 },
{ 68671, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 53671, 10, -4 },
{ 63671, 10, -4 },
{ 48671, 10, -4 },
{ 68671, 10, -4 },
{ 63671, 10, -4 },
{ 53671, 10, -4 },
{ 4001, 10, -3 },
{ 78671, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 84548, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 94059, 10, -4 },
{ 94059, 10, -4 },
{ 1403, 10, -3 },
{ 102149, 10, -4 },
{ 51136, 10, -4 },
{ 59796, 10, -4 },
{ 47471, 10, -4 },
{ 69871, 10, -4 },
{ 45571, 10, -4 },
{ 71771, 10, -4 },
{ 60571, 10, -4 },
{ 54747, 10, -4 },
{ 47844, 10, -4 },
{ 4001, 10, -3 },
{ 75856, 10, -4 },
{ 4538, 10, -3 },
{ 3672, 10, -3 },
{ 78425, 10, -4 },
{ 1732, 10, -3 },
{ 2269, 10, -3 },
{ 93089, 10, -4 },
{ 35571, 10, -4 },
{ 35571, 10, -4 },
{ 93089, 10, -4 },
{ 65571, 10, -4 },
{ 74871, 10, -4 },
{ 81771, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 48671, 10, -4 },
{ 5404, 10, -3 },
{ 105616, 10, -4 },
{ 97689, 10, -4 },
{ 25981, 10, -4 },
{ 85607, 10, -4 },
{ 1403, 10, -3 },
{ 101501, 10, -4 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 116301, 10, -4 },
{ 73825, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 7676, 10, -3 },
{ 7676, 10, -3 },
{ 7676, 10, -3 },
{ 94081, 10, -4 },
{ 8485, 10, -3 },
{ 4676, 10, -3 },
{ 59159, 10, -4 },
{ 5676, 10, -3 },
{ 65882, 10, -4 },
{ 83571, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 94081, 10, -4 },
{ 111401, 10, -4 },
{ 5676, 10, -3 },
{ 7176, 10, -3 },
{ 8542, 10, -3 },
{ 8542, 10, -3 },
{ 94081, 10, -4 },
{ 94081, 10, -4 },
{ 102741, 10, -4 },
{ 102741, 10, -4 },
{ 7176, 10, -3 },
{ 7676, 10, -3 },
{ 6176, 10, -3 },
{ 5676, 10, -3 },
{ 6867, 10, -3 },
{ 6176, 10, -3 },
{ 7176, 10, -3 },
{ 7176, 10, -3 },
{ 8176, 10, -3 },
{ 7676, 10, -3 },
{ 87638, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 8542, 10, -3 },
{ 8542, 10, -3 },
{ 9945, 10, -3 },
{ 9945, 10, -3 },
{ 10811, 10, -3 },
{ 108847, 10, -4 },
{ 104862, 10, -4 },
{ 7796, 10, -3 },
{ 82284, 10, -4 },
{ 6486, 10, -3 },
{ 5366, 10, -3 },
{ 677, 10, -2 },
{ 6486, 10, -3 },
{ 7796, 10, -3 },
{ 65637, 10, -4 },
{ 9945, 10, -3 },
{ 88711, 10, -4 },
{ 87884, 10, -4 },
{ 116771, 10, -4 },
{ 111401, 10, -4 },
{ 9945, 10, -3 },
{ 8151, 10, -3 },
{ 8151, 10, -3 },
{ 5056, 10, -3 },
{ 5986, 10, -3 },
{ 92778, 10, -4 },
{ 91945, 10, -4 },
{ 4366, 10, -3 },
{ 54552, 10, -4 },
{ 5056, 10, -3 },
{ 59716, 10, -4 },
{ 7486, 10, -3 },
{ 6556, 10, -3 },
{ 87215, 10, -4 },
{ 1176, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
20,
21,
22,
23,
24,
26,
27,
28,
29,
30,
31,
32,
33,
34
},
aid2 {
4,
5,
16,
7,
17,
4,
5,
18,
9,
10,
11,
35,
12,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 677, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 11
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07BBD800000000000000000000000000001200000003440
00000000000000000000001F0010080000083CF180170008004006000800009008000000000000
0000008000000013100200C000234000071000070001F0700D0000000000000000000080001408
00A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R,6S)-
4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-
yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol;2,2,2-trifluoroacetic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R,6S)-
4,6-diamino-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-
3-hydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S,4R,5R,6R)-5-amin
o-2-(aminomethyl)-6-[(1R,2R,4R,6S)-4,6-diamino-2-[
(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxola
n-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R,6S)-
4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-
hydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(1R,2R,4R,6S)
-4,6-bis(azanyl)-2-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-
yl]oxy-3-oxidanyl-cyclohexyl]oxy-oxane-3,4-diol;2,2,2-tris(fluoranyl)ethanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R,6S)-
4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy
-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H34N4O10.C2HF3O2/c18-2-6-10(24)12(26)8(21)16(2
8-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17;3-2(4,5)1(6)7/
h4-17,22-27H,1-3,18-21H2;(H,6,7)/t4-,5+,6-,7-,8-,9?,10-,11-,12-,13-,14-,15-,16
-,17+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BTNWXYLVDJSJCN-BJRDGYLYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.22035705"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H35F3N4O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)
N.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]([C@H]([C@@H](C([C@@H]1N)O)O[C@H]2[C@@H]([C@@H]([C
@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N.C(=O)(C(F)(F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 3, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.22035705"
}
},
count {
heavy-atom 38,
atom-chiral 14,
atom-chiral-def 13,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}