PC-Compounds ::= {
{
id {
id cid 14374540
},
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,
o,
o,
o,
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,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16
},
aid2 {
6,
7,
6,
8,
11,
15,
15,
16,
32,
9,
10,
8,
11,
17,
15,
18,
12,
19,
20,
13,
21,
22,
16,
23,
14,
24,
25,
14,
26,
27,
28,
29,
30,
31
},
order {
single,
single,
single,
single,
single,
single,
double,
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 7,
above 1,
top 8,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 15,
bottom 7,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 7,
bottom 16,
below 23,
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
},
conformers {
{
x {
{ 37418, 10, -4 },
{ 53598, 10, -4 },
{ 45508, 10, -4 },
{ 6306, 10, -3 },
{ 25893, 10, -4 },
{ 45508, 10, -4 },
{ 40508, 10, -4 },
{ 50508, 10, -4 },
{ 54168, 10, -4 },
{ 36848, 10, -4 },
{ 37461, 10, -4 },
{ 54168, 10, -4 },
{ 36848, 10, -4 },
{ 45508, 10, -4 },
{ 53555, 10, -4 },
{ 27955, 10, -4 },
{ 32008, 10, -4 },
{ 59008, 10, -4 },
{ 60274, 10, -4 },
{ 56289, 10, -4 },
{ 34727, 10, -4 },
{ 30742, 10, -4 },
{ 36499, 10, -4 },
{ 56289, 10, -4 },
{ 60274, 10, -4 },
{ 30742, 10, -4 },
{ 34727, 10, -4 },
{ 41523, 10, -4 },
{ 49493, 10, -4 },
{ 21759, 10, -4 },
{ 27082, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -3956, 10, -4 },
{ -3956, 10, -4 },
{ 20852, 10, -4 },
{ 18123, 10, -4 },
{ 27908, 10, -4 },
{ -9834, 10, -4 },
{ 5554, 10, -4 },
{ 5554, 10, -4 },
{ -14834, 10, -4 },
{ -14834, 10, -4 },
{ 15016, 10, -4 },
{ -24834, 10, -4 },
{ -24834, 10, -4 },
{ -29834, 10, -4 },
{ 15016, 10, -4 },
{ 18123, 10, -4 },
{ 5565, 10, -4 },
{ 5565, 10, -4 },
{ -15911, 10, -4 },
{ -9008, 10, -4 },
{ -9008, 10, -4 },
{ -15911, 10, -4 },
{ 21141, 10, -4 },
{ -3066, 10, -3 },
{ -23758, 10, -4 },
{ -23758, 10, -4 },
{ -3066, 10, -3 },
{ -34584, 10, -4 },
{ -34584, 10, -4 },
{ 17917, 10, -4 },
{ 11985, 10, -4 },
{ 29834, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up
},
aid1 {
7,
8,
11
},
aid2 {
17,
18,
16
}
}
}
}
}
},
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 { 297, 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 5
},
{
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 1
},
{
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 '00000371E07038000000000000000000000000000001224000003000
00000000120000000000001A00000800000814A080020008000006000800009008020000000000
00000001400000111016000004224000052000070001CA64000000000000000000000000000000
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 "(3aR,6R,6aR)-6-(hydroxymethyl)spiro[6,6a-dihydro-3aH-furo[
3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one"
},
{
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 "(3aR,6R,6aR)-6-(hydroxymethyl)-4-spiro[6,6a-dihydro-3aH-fu
ro[3,4-d][1,3]dioxole-2,1'-cyclohexane]one"
},
{
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 "(3aR,6R,6aR)-6-(hydroxy
methyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1
'-cyclohexane]-4-one"
},
{
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 "(3aR,6R,6aR)-6-(hydroxymethyl)spiro[6,6a-dihydro-3aH-furo[
3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one"
},
{
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 "(3aR,6R,6aR)-6-(hydroxymethyl)spiro[6,6a-dihydro-3aH-furo[
3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one"
},
{
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 "(3aR,6R,6aR)-6-methylolspiro[6,6a-dihydro-3aH-furo[3,4-d][
1,3]dioxole-2,1'-cyclohexane]-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H16O5/c12-6-7-8-9(10(13)14-7)16-11(15-8)4-2-1-
3-5-11/h7-9,12H,1-6H2/t7-,8-,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PPHFUIUOGMRDON-IWSPIJDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "228.09977361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H16O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "228.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2(CC1)OC3C(OC(=O)C3O2)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2(CC1)O[C@@H]3[C@H](OC(=O)[C@@H]3O2)CO"
},
{
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 { 65, 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 "228.09977361"
}
},
count {
heavy-atom 16,
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
}
}
}