PC-Compounds ::= {
{
id {
id cid 443504
},
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
},
element {
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
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,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12
},
aid2 {
8,
9,
5,
12,
6,
24,
9,
25,
6,
7,
10,
8,
13,
9,
14,
15,
11,
16,
17,
18,
19,
20,
21,
22,
23,
26,
27,
28
},
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
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 6,
bottom 7,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 8,
bottom 5,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 11,
bottom 6,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 4,
bottom 7,
below 17,
parity any,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 2866, 10, -3 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4825, 10, -3 },
{ 5672, 10, -3 },
{ 5445, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 2783, 10, -3 },
{ 3403, 10, -3 },
{ 4023, 10, -3 }
},
y {
{ 144, 10, -2 },
{ -106, 10, -2 },
{ -56, 10, -2 },
{ 144, 10, -2 },
{ -56, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -106, 10, -2 },
{ 144, 10, -2 },
{ -206, 10, -2 },
{ 25, 10, -2 },
{ -6426, 10, -4 },
{ 477, 10, -4 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ -15969, 10, -4 },
{ -137, 10, -2 },
{ -5231, 10, -4 },
{ 19769, 10, -4 },
{ 175, 10, -2 },
{ 9031, 10, -4 },
{ -25, 10, -2 },
{ 206, 10, -2 },
{ -206, 10, -2 },
{ -268, 10, -2 },
{ -206, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wavy
},
aid1 {
5,
6,
8,
9
},
aid2 {
2,
3,
11,
4
}
}
}
}
}
},
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 { 161, 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 4
},
{
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 2
},
{
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 '00000371E07038000000000000000000000000000000000000002400
00000000000000000000001A00000800000C54B080030208000006000000000000000000000000
00000000000000111002000000024000050000070001C060040E00000000000000000000000000
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 "(4R,5S,6S)-4-methoxy-4,6-dimethyl-tetrahydropyran-2,5-diol"
},
{
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 "(4R,5S,6S)-4-methoxy-4,6-dimethyloxane-2,5-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,5S,6S)-4-methoxy-4,6-dimethyloxan
e-2,5-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,5S,6S)-4-methoxy-4,6-dimethyloxane-2,5-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,5S,6S)-4-methoxy-4,6-dimethyl-oxane-2,5-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,5S,6S)-4-methoxy-4,6-dimethyl-tetrahydropyran-2,5-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H16O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5-7,9-10H,
4H2,1-3H3/t5-,6?,7-,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YHVUVJYEERGYNU-SBEGJHHSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -4, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "176.10485899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H16O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "176.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(CC(O1)O)(C)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1[C@@H]([C@](CC(O1)O)(C)OC)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 { 589, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "176.10485899"
}
},
count {
heavy-atom 12,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}