PC-Compounds ::= {
{
id {
id cid 12314096
},
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,
33,
34,
35,
36
},
element {
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
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
}
},
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,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20
},
aid2 {
10,
12,
8,
28,
9,
29,
12,
14,
11,
30,
13,
31,
14,
9,
10,
21,
11,
22,
13,
23,
12,
24,
25,
26,
27,
15,
16,
17,
18,
32,
19,
33,
20,
34,
20,
35,
36
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 10,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 8,
bottom 11,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 13,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 12,
bottom 9,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 4,
bottom 11,
below 25,
parity clockwise,
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,
33,
34,
35,
36
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 9136, 10, -3 },
{ 9136, 10, -3 }
},
y {
{ 155, 10, -3 },
{ -1845, 10, -3 },
{ -2845, 10, -3 },
{ 155, 10, -3 },
{ -1845, 10, -3 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ 1155, 10, -3 },
{ 3155, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ -1965, 10, -3 },
{ -2155, 10, -3 },
{ 275, 10, -3 },
{ -1965, 10, -3 },
{ 275, 10, -3 },
{ 2627, 10, -4 },
{ -4276, 10, -4 },
{ -1535, 10, -3 },
{ -3155, 10, -3 },
{ -1535, 10, -3 },
{ 1465, 10, -3 },
{ 2965, 10, -3 },
{ 535, 10, -3 },
{ 3775, 10, -3 },
{ 1345, 10, -3 },
{ 2965, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
12,
15,
15,
16,
17,
18,
19
},
aid2 {
2,
3,
13,
5,
4,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 329, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 4
},
{
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 '00000371E07038000000000000000000000000000000000000003440
00000000000000010000001A00000800000C14B09803300880000600880220D208000200002400
000888010008C8193632803518A2710025C0010FA987C8E82C8E00000000000000000000000000
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 "[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrah
ydropyran-2-yl] benzoate"
},
{
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 "benzoic acid
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester"
},
{
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 "[(2S,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate"
},
{
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 "[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2
-yl] benzoate"
},
{
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 "[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)ox
an-2-yl] benzoate"
},
{
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 "benzoic acid
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(1
8)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LVFCLUMIBMHAFL-HMUNZLOLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.08960285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H16O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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 "2021.05.07"
},
value fval { 116, 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 "284.08960285"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}