PC-Compounds ::= {
{
id {
id cid 9308
},
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
},
element {
o,
o,
n,
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
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12
},
aid2 {
4,
8,
7,
32,
5,
9,
10,
11,
5,
6,
13,
14,
15,
7,
16,
17,
8,
18,
12,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31
},
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
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 8,
bottom 6,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 7,
below 19,
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
},
conformers {
{
x {
{ 52464, 10, -4 },
{ 63342, 10, -4 },
{ 27431, 10, -4 },
{ 44374, 10, -4 },
{ 34863, 10, -4 },
{ 47464, 10, -4 },
{ 57464, 10, -4 },
{ 60554, 10, -4 },
{ 2, 10, 0 },
{ 2074, 10, -3 },
{ 34123, 10, -4 },
{ 70064, 10, -4 },
{ 43404, 10, -4 },
{ 29977, 10, -4 },
{ 37774, 10, -4 },
{ 48112, 10, -4 },
{ 41399, 10, -4 },
{ 54649, 10, -4 },
{ 61524, 10, -4 },
{ 24149, 10, -4 },
{ 15392, 10, -4 },
{ 15851, 10, -4 },
{ 16133, 10, -4 },
{ 16592, 10, -4 },
{ 25348, 10, -4 },
{ 3873, 10, -3 },
{ 38271, 10, -4 },
{ 29515, 10, -4 },
{ 68148, 10, -4 },
{ 75961, 10, -4 },
{ 7198, 10, -3 },
{ 6082, 10, -3 }
},
y {
{ -14571, 10, -4 },
{ 8907, 10, -4 },
{ -5092, 10, -4 },
{ -8693, 10, -4 },
{ -11784, 10, -4 },
{ 817, 10, -4 },
{ 817, 10, -4 },
{ -8693, 10, -4 },
{ 1599, 10, -4 },
{ -12524, 10, -4 },
{ 2339, 10, -4 },
{ -11784, 10, -4 },
{ -14817, 10, -4 },
{ -15601, 10, -4 },
{ -17258, 10, -4 },
{ 6983, 10, -4 },
{ 2106, 10, -4 },
{ 6341, 10, -4 },
{ -14817, 10, -4 },
{ 6207, 10, -4 },
{ 5748, 10, -4 },
{ -3008, 10, -4 },
{ -8375, 10, -4 },
{ -17131, 10, -4 },
{ -16672, 10, -4 },
{ -1809, 10, -4 },
{ 6947, 10, -4 },
{ 6488, 10, -4 },
{ -1768, 10, -3 },
{ -137, 10, -2 },
{ -5887, 10, -4 },
{ 14571, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down
},
aid1 {
4,
7,
8
},
aid2 {
5,
2,
12
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 153, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371E07230000000000000000000000000000001200000000000
00000000000000000000001E00000800000814E180060200030006000000000000000000000000
00000000080000031002008000074000050000130001B010020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4R,5S)-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]methyl
-trimethyl-ammonium"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4R,5S)-4-hydroxy-5-methyl-2-oxolanyl]methyl-trimethyl
ammonium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4R,5S)-4-hydroxy-5-methyloxolan-
2-yl]methyl-trimethylazanium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethyl
azanium"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "trimethyl-[[(2S,4R,5S)-5-methyl-4-oxidanyl-oxolan-2-yl]met
hyl]azanium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,4R,5S)-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]methyl
-trimethyl-ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5
-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UQOFGTXDASPNLL-XHNCKOQMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "174.149403881"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H20NO2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "174.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(CC(O1)C[N+](C)(C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 295, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "174.149403881"
}
},
count {
heavy-atom 12,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}