PC-Compounds ::= {
{
id {
id cid 70299668
},
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,
n,
n,
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
}
},
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,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
12,
36,
13,
37,
17,
38,
18,
39,
19,
49,
21,
50,
22,
51,
24,
52,
11,
14,
16,
20,
23,
46,
12,
13,
25,
15,
26,
17,
27,
15,
28,
29,
30,
31,
18,
32,
33,
18,
34,
35,
20,
21,
40,
24,
41,
22,
42,
23,
43,
44,
45,
47,
48
},
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
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 13,
bottom 12,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 11,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 17,
bottom 11,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 13,
bottom 18,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 16,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 21,
bottom 20,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 19,
bottom 24,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 19,
bottom 22,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 23,
bottom 21,
below 43,
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 {
{ 43919, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 42581, 10, -4 },
{ 2526, 10, -3 },
{ 794, 10, -3 },
{ 42581, 10, -4 },
{ 3135, 10, -3 },
{ 2526, 10, -3 },
{ 3135, 10, -3 },
{ 40812, 10, -4 },
{ 2269, 10, -3 },
{ 40812, 10, -4 },
{ 46648, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 33921, 10, -4 },
{ 33921, 10, -4 },
{ 2526, 10, -3 },
{ 166, 10, -2 },
{ 166, 10, -2 },
{ 42581, 10, -4 },
{ 3225, 10, -3 },
{ 36438, 10, -4 },
{ 28059, 10, -4 },
{ 38302, 10, -4 },
{ 46186, 10, -4 },
{ 51257, 10, -4 },
{ 51257, 10, -4 },
{ 18705, 10, -4 },
{ 26675, 10, -4 },
{ 866, 10, -3 },
{ 1403, 10, -3 },
{ 49986, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 33921, 10, -4 },
{ 33921, 10, -4 },
{ 19891, 10, -4 },
{ 166, 10, -2 },
{ 10494, 10, -4 },
{ 1448, 10, -3 },
{ 2526, 10, -3 },
{ 48687, 10, -4 },
{ 44701, 10, -4 },
{ 42581, 10, -4 },
{ 19891, 10, -4 },
{ 257, 10, -3 },
{ 4795, 10, -3 }
},
y {
{ 99934, 10, -4 },
{ 102381, 10, -4 },
{ 92381, 10, -4 },
{ 72381, 10, -4 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 77381, 10, -4 },
{ 131, 10, -2 },
{ 87381, 10, -4 },
{ 90428, 10, -4 },
{ 92381, 10, -4 },
{ 74334, 10, -4 },
{ 82381, 10, -4 },
{ 72381, 10, -4 },
{ 87381, 10, -4 },
{ 77381, 10, -4 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 95833, 10, -4 },
{ 94822, 10, -4 },
{ 95481, 10, -4 },
{ 68665, 10, -4 },
{ 71242, 10, -4 },
{ 78234, 10, -4 },
{ 86528, 10, -4 },
{ 67632, 10, -4 },
{ 67632, 10, -4 },
{ 84281, 10, -4 },
{ 71181, 10, -4 },
{ 101212, 10, -4 },
{ 105481, 10, -4 },
{ 89281, 10, -4 },
{ 66181, 10, -4 },
{ 343, 10, -2 },
{ 119, 10, -2 },
{ 362, 10, -2 },
{ 343, 10, -2 },
{ 19177, 10, -4 },
{ 12274, 10, -4 },
{ 69, 10, -2 },
{ 12023, 10, -4 },
{ 18926, 10, -4 },
{ 393, 10, -2 },
{ 462, 10, -2 },
{ 3, 10, 0 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
11,
12,
13,
17,
18,
19,
20,
21,
22
},
aid2 {
25,
1,
2,
3,
4,
5,
24,
6,
7
}
}
}
}
}
},
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 { 332, 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 9
},
{
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 1
},
{
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 '00000371E0733C000000000000000000000000000001600000002C58
00000000000058000000001E0010080000083CE18006000003C002000000000000000000000000
00000080080000031002008000044000071000910001F0F0A60000000000000000000000000000
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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6
,7,8-tetrol;(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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6
,7,8-tetrol;(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 "(1S,6S,7R,8R,8aR
)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol;(2R,3R<
/I>,4R,5S)-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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6
,7,8-tetrol;(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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6
,7,8-tetrol;(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 "(1S,6S,7R,8R,8aR)-indolizidine-1,6,7,8-tetrol;(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/C8H15NO4.C6H13NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(
4)9;8-2-3-5(10)6(11)4(9)1-7-3/h4-8,10-13H,1-3H2;3-11H,1-2H2/t4-,5-,6+,7+,8+;3-
,4+,5-,6-/m01/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZYAZNMKWZGHHRM-MHJGYOBSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.18456586"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H28N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.38"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN2CC(C(C(C2C1O)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 "C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)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 { 177, 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 "352.18456586"
}
},
count {
heavy-atom 24,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}