PC-Compounds ::= {
{
id {
id cid 69896999
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
5,
6,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16
},
aid2 {
10,
26,
12,
27,
13,
28,
15,
29,
11,
14,
23,
7,
8,
30,
16,
9,
16,
11,
12,
17,
15,
18,
13,
19,
14,
20,
21,
22,
24,
25,
31
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 12,
bottom 11,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 15,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 14,
bottom 12,
below 20,
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
},
conformers {
{
x {
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 23335, 10, -4 },
{ 15245, 10, -4 },
{ 31425, 10, -4 },
{ 28335, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 18335, 10, -4 },
{ 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 },
{ 23335, 10, -4 },
{ 14691, 10, -4 }
},
y {
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 724, 10, -2 },
{ 78278, 10, -4 },
{ 78278, 10, -4 },
{ 87788, 10, -4 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 87788, 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 },
{ 662, 10, -2 },
{ 92804, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
6,
6,
7,
8,
9,
10,
11,
12,
13
},
aid2 {
7,
8,
16,
9,
16,
1,
15,
2,
3
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 159, 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 "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 "2021.05.07"
},
value binary '00000371C063B8000000000000000000000000000001600000002C00
00000000000000018000001E0018080000083CE18006051006C202002200000120000000020080
00042080080000031002008000044000071000910001F060040000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;2H-t
etrazole"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;2H-t
etrazole"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4R,5S)-2-(hydroxymethyl
)piperidine-3,4,5-triol;2H-tetrazole"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;2H-t
etrazole"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;2H-1
,2,3,4-tetrazole"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4R,5S)-2-methylolpiperidine-3,4,5-triol;2H-tetrazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C6H13NO4.CH2N4/c8-2-3-5(10)6(11)4(9)1-7-3;1-2-4-5
-3-1/h3-11H,1-2H2;1H,(H,2,3,4,5)/t3-,4+,5-,6-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HYJCDFQGXOUUBT-VFQQELCFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "233.11240398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C7H15N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "233.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(C(C(N1)CO)O)O)O.C1=NNN=N1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O.C1=NNN=N1"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 147, 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 "233.11240398"
}
},
count {
heavy-atom 16,
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 2,
tautomers -1
}
}
}