PC-Compounds ::= {
{
id {
id cid 72392
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22
},
aid2 {
11,
17,
17,
21,
13,
41,
15,
44,
19,
45,
20,
46,
12,
35,
36,
14,
37,
38,
18,
42,
43,
22,
47,
48,
12,
13,
23,
16,
24,
15,
25,
15,
16,
26,
27,
28,
29,
18,
30,
19,
31,
20,
32,
21,
33,
22,
34,
39,
40
},
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
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 13,
bottom 12,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 16,
bottom 11,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 11,
bottom 15,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 15,
bottom 16,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 13,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 2,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 17,
bottom 19,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 20,
bottom 18,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 19,
bottom 21,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 22,
below 34,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 7404, 10, -3 },
{ 827, 10, -2 },
{ 6001, 10, -3 },
{ 7404, 10, -3 },
{ 6001, 10, -3 },
{ 83437, 10, -4 },
{ 79451, 10, -4 },
{ 6001, 10, -3 },
{ 6538, 10, -3 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 7404, 10, -3 },
{ 63301, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 45981, 10, -4 },
{ 68671, 10, -4 },
{ 7404, 10, -3 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 19, 10, -2 },
{ 131, 10, -2 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ 262, 10, -2 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ -38, 10, -2 },
{ -169, 10, -2 },
{ -281, 10, -2 },
{ -262, 10, -2 },
{ -38, 10, -2 },
{ 81, 10, -2 },
{ -12, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ 81, 10, -2 },
{ -312, 10, -2 },
{ -219, 10, -2 },
{ 312, 10, -2 },
{ -381, 10, -2 },
{ -312, 10, -2 },
{ -69, 10, -2 },
{ -162, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
11,
12,
13,
14,
15,
17,
18,
19,
20,
21
},
aid2 {
1,
7,
3,
8,
4,
1,
9,
5,
6,
22
}
}
}
}
}
},
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 { 378, 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 10
},
{
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 8
},
{
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 3
},
{
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 '00000371E073B8000000000000000000000000000000000000003440
00000000000000000000001E0010080000083CF180070008004006000000000000000000000000
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 "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6
S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]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 "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6
S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-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 "(2R,3S,4R,5R,6R)-5-amin
o-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-d
iamino-2,3-dihydroxycyclohexyl]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 "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6
S)-4,6-diamino-2,3-dihydroxycyclohexyl]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 "(2R,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(1R,2R,3S,4R,
6S)-4,6-bis(azanyl)-2,3-bis(oxidanyl)cyclohexyl]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 "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6
S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]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/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4
(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11
-,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SYJXFKPQNSDJLI-HKEUSBCWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -54, 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 "322.18523456"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H26N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.36"
},
{
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)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)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 { 204, 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 "322.18523456"
}
},
count {
heavy-atom 22,
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 1,
tautomers -1
}
}
}