PC-Compounds ::= {
{
id {
id cid 69003343
},
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,
o,
o,
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,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22
},
aid2 {
11,
41,
12,
42,
15,
43,
16,
44,
17,
45,
18,
46,
21,
47,
22,
48,
13,
19,
35,
14,
20,
36,
13,
15,
23,
14,
16,
24,
21,
25,
22,
26,
17,
27,
18,
28,
19,
29,
20,
30,
31,
32,
33,
34,
37,
38,
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
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 15,
bottom 13,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 16,
bottom 14,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 11,
bottom 21,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 12,
bottom 22,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 11,
bottom 17,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 12,
bottom 18,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 15,
bottom 19,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 16,
bottom 20,
below 30,
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 {
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3672, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 28059, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 1403, 10, -3 },
{ 7924, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 11909, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 46116, 10, -4 },
{ 42131, 10, -4 },
{ 46116, 10, -4 },
{ 42131, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 4538, 10, -3 },
{ 4538, 10, -3 }
},
y {
{ 993, 10, -2 },
{ 331, 10, -2 },
{ 1093, 10, -2 },
{ 431, 10, -2 },
{ 993, 10, -2 },
{ 331, 10, -2 },
{ 693, 10, -2 },
{ 31, 10, -2 },
{ 793, 10, -2 },
{ 131, 10, -2 },
{ 943, 10, -2 },
{ 281, 10, -2 },
{ 843, 10, -2 },
{ 181, 10, -2 },
{ 993, 10, -2 },
{ 331, 10, -2 },
{ 943, 10, -2 },
{ 281, 10, -2 },
{ 843, 10, -2 },
{ 181, 10, -2 },
{ 793, 10, -2 },
{ 131, 10, -2 },
{ 912, 10, -2 },
{ 343, 10, -2 },
{ 781, 10, -2 },
{ 119, 10, -2 },
{ 1024, 10, -2 },
{ 362, 10, -2 },
{ 912, 10, -2 },
{ 343, 10, -2 },
{ 85377, 10, -4 },
{ 78474, 10, -4 },
{ 19177, 10, -4 },
{ 12274, 10, -4 },
{ 731, 10, -2 },
{ 69, 10, -2 },
{ 78223, 10, -4 },
{ 85126, 10, -4 },
{ 12023, 10, -4 },
{ 18926, 10, -4 },
{ 1055, 10, -2 },
{ 393, 10, -2 },
{ 1124, 10, -2 },
{ 462, 10, -2 },
{ 962, 10, -2 },
{ 3, 10, 0 },
{ 662, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
18
},
aid2 {
1,
2,
21,
22,
3,
4,
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 { 132, 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 10
},
{
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 10
},
{
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 2
},
{
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
00000080080000031002008000044000071000910001F060040000000000000000000000000000
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,4R,5R)-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,4R,5R)-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,4R,5R)-2-(hydroxymethyl
)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,4R,5R)-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,4R,5R)-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,4R,5R)-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/2C6H13NO4/c2*8-2-3-5(10)6(11)4(9)1-7-3/h2*3-11H,1
-2H2/t2*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 "BIGCUVTZTSNKQJ-KZXKDKCNSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.16891579"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H26N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.34"
},
{
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.C1C(C(C(C(N1)CO)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.C1[C@H]([C@H]([C@@H
]([C@H](N1)CO)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 { 186, 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 "326.16891579"
}
},
count {
heavy-atom 22,
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
}
}
}