PC-Compounds ::= {
{
id {
id cid 69660377
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
14,
44,
15,
45,
16,
46,
17,
47,
19,
48,
20,
49,
21,
50,
22,
51,
24,
52,
12,
13,
30,
18,
23,
41,
14,
21,
25,
15,
22,
26,
16,
27,
16,
28,
29,
18,
19,
31,
24,
32,
20,
33,
23,
34,
35,
36,
37,
38,
39,
40,
42,
43
},
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
}
},
stereo {
tetrahedral {
center 12,
above 10,
top 14,
bottom 21,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 15,
bottom 22,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 13,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 19,
bottom 18,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 17,
bottom 24,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 17,
bottom 20,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 23,
bottom 19,
below 34,
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
},
conformers {
{
x {
{ 40747, 10, -4 },
{ 6106, 10, -4 },
{ 23426, 10, -4 },
{ 40379, 10, -4 },
{ 23058, 10, -4 },
{ 5738, 10, -4 },
{ 40747, 10, -4 },
{ 6106, 10, -4 },
{ 40379, 10, -4 },
{ 23426, 10, -4 },
{ 23058, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 31718, 10, -4 },
{ 31718, 10, -4 },
{ 23058, 10, -4 },
{ 14398, 10, -4 },
{ 40747, 10, -4 },
{ 6106, 10, -4 },
{ 14398, 10, -4 },
{ 40379, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 18057, 10, -4 },
{ 23426, 10, -4 },
{ 37088, 10, -4 },
{ 31718, 10, -4 },
{ 28428, 10, -4 },
{ 9028, 10, -4 },
{ 46853, 10, -4 },
{ 42867, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 8292, 10, -4 },
{ 12277, 10, -4 },
{ 23058, 10, -4 },
{ 46484, 10, -4 },
{ 42499, 10, -4 },
{ 46116, 10, -4 },
{ 736, 10, -4 },
{ 28796, 10, -4 },
{ 40379, 10, -4 },
{ 17689, 10, -4 },
{ 368, 10, -4 },
{ 46116, 10, -4 },
{ 736, 10, -4 },
{ 45748, 10, -4 }
},
y {
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 993, 10, -2 },
{ 1093, 10, -2 },
{ 993, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 693, 10, -2 },
{ 131, 10, -2 },
{ 793, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 943, 10, -2 },
{ 843, 10, -2 },
{ 993, 10, -2 },
{ 943, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 843, 10, -2 },
{ 793, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 362, 10, -2 },
{ 69, 10, -2 },
{ 912, 10, -2 },
{ 781, 10, -2 },
{ 1024, 10, -2 },
{ 912, 10, -2 },
{ 12023, 10, -4 },
{ 18926, 10, -4 },
{ 18926, 10, -4 },
{ 12023, 10, -4 },
{ 85377, 10, -4 },
{ 78474, 10, -4 },
{ 731, 10, -2 },
{ 78223, 10, -4 },
{ 85126, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 462, 10, -2 },
{ 1055, 10, -2 },
{ 1124, 10, -2 },
{ 962, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 662, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
12,
13,
14,
15,
17,
18,
19,
20
},
aid2 {
21,
22,
1,
2,
4,
24,
5,
6
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 283, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E0733C000000000000000000000000000000000000002C58
00000000000000000000001E0010080000083CE18006000002C002000000000000000000000000
00000080080000031002008000044000071000910001F0E0240000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,5S,6R)-2,6-bis(hydroxym
ethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydr
oxymethyl)piperidine-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,5S,6R)-2,6-dimethylolpiperidine-3,4,5-triol;(2R,3R,
4R,5S)-2-methylolpiperidine-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C7H15NO5.C6H13NO4/c9-1-3-5(11)7(13)6(12)4(2-10)8-
3;8-2-3-5(10)6(11)4(9)1-7-3/h3-13H,1-2H2;3-11H,1-2H2/t3-,4-,5-,6+,7?;3-,4+,5-,
6-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ILZJJUFLJKBVSZ-BWBCTIDLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.17948047"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H28N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(C(C(C(N1)CO)O)O)O.C(C1C(C(C(C(N1)CO)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O.C([C@@H]1[C@H](C([
C@H]([C@H](N1)CO)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 206, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.17948047"
}
},
count {
heavy-atom 24,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}