PC-Compounds ::= {
{
id {
id cid 152226
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
14,
14,
14,
15,
15,
15
},
aid2 {
11,
12,
12,
14,
8,
21,
9,
23,
10,
22,
13,
29,
13,
9,
10,
16,
11,
17,
12,
18,
13,
19,
20,
15,
24,
25,
26,
27,
28
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 9,
bottom 10,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 8,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 12,
bottom 8,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 9,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 10,
below 20,
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,
29
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 905, 10, -3 },
{ 905, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ 1905, 10, -3 },
{ 405, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ -1405, 10, -3 },
{ -285, 10, -3 },
{ -1215, 10, -3 },
{ 1025, 10, -3 },
{ 1025, 10, -3 },
{ -2405, 10, -3 },
{ -785, 10, -3 },
{ -1715, 10, -3 },
{ 24876, 10, -4 },
{ 17973, 10, -4 },
{ 18681, 10, -4 },
{ 2715, 10, -3 },
{ 29419, 10, -4 },
{ 2215, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy
},
aid1 {
8,
9,
10,
11,
12
},
aid2 {
3,
4,
5,
13,
2
}
}
}
}
}
},
charge 0,
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 { 231, 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 7
},
{
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 4
},
{
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 3
},
{
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 '00000371C07038000000000000000000000000000000000000002400
00000000000000000000001A00000800000814B080030208000006000800009008020000000000
00000001400000111016000004224000052000070001CA6C0C4000000000000000000000000000
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,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxy-tetrahydropyran-2-
carboxylic acid"
},
{
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,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxy-2-oxanecarboxylic
acid"
},
{
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,3S,4S,5R)-6-ethoxy-3,4,5-t
rihydroxyoxane-2-carboxylic acid"
},
{
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,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic
acid"
},
{
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 "(2S,3S,4S,5R)-6-ethoxy-3,4,5-tris(oxidanyl)oxane-2-carboxy
lic acid"
},
{
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,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxy-tetrahydropyran-2-
carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3
-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IWJBVMJWSPZNJH-XWBUKDKVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -14, 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 "222.07395278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C8H14O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "222.19"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1C(C(C(C(O1)C(=O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)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 { 116, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "222.07395278"
}
},
count {
heavy-atom 15,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}