PC-Compounds ::= {
{
id {
id cid 69003977
},
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
},
element {
cl,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 26,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12
},
aid2 {
7,
22,
9,
23,
10,
24,
12,
25,
8,
11,
19,
8,
9,
13,
12,
14,
10,
15,
11,
16,
17,
18,
20,
21
},
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
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 8,
bottom 9,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 7,
bottom 10,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 11,
bottom 9,
below 16,
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
},
conformers {
{
x {
{ 18058, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 1732, 10, -3 },
{ 1403, 10, -3 },
{ 7924, 10, -4 },
{ 11909, 10, -4 },
{ 2269, 10, -3 },
{ 46116, 10, -4 },
{ 42131, 10, -4 },
{ 4001, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 4538, 10, -3 },
{ 28058, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 581, 10, -2 },
{ 681, 10, -2 },
{ 581, 10, -2 },
{ 281, 10, -2 },
{ 381, 10, -2 },
{ 531, 10, -2 },
{ 431, 10, -2 },
{ 581, 10, -2 },
{ 531, 10, -2 },
{ 431, 10, -2 },
{ 381, 10, -2 },
{ 593, 10, -2 },
{ 369, 10, -2 },
{ 612, 10, -2 },
{ 593, 10, -2 },
{ 44177, 10, -4 },
{ 37274, 10, -4 },
{ 319, 10, -2 },
{ 37023, 10, -4 },
{ 43926, 10, -4 },
{ 643, 10, -2 },
{ 712, 10, -2 },
{ 55, 10, -1 },
{ 25, 10, -1 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
9,
10
},
aid2 {
2,
12,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 6
},
{
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 6
},
{
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 '00000371C06238000400000000000000000000000000000000002C00
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 "hydron;(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-tri
ol;chloride"
},
{
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 "hydron;(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-tri
ol;chloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "hydron;(2R,3S,4R,5S)-2-(hydrox
ymethyl)piperidine-3,4,5-triol;chloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "hydron;(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-tri
ol;chloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "hydron;(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-tri
ol;chloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "hydron;(2R,3S,4R,5S)-2-methylolpiperidine-3,4,5-triol;chlo
ride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1
-2H2;1H/t3-,4+,5+,6-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZJIHMALTJRDNQI-OLALXQGDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "199.0611356"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H14ClNO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "199.63"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[H+].C1C(C(C(C(N1)CO)O)O)O.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[H+].C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O.[Cl-]"
},
{
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 { 93, 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 "199.0611356"
}
},
count {
heavy-atom 12,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}