PC-Compounds ::= {
{
id {
id cid 19777735
},
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
},
element {
o,
o,
o,
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
15,
15,
16,
16,
17,
17,
17
},
aid2 {
12,
16,
13,
15,
14,
17,
12,
14,
7,
8,
12,
18,
9,
14,
19,
10,
20,
21,
11,
22,
23,
11,
24,
25,
26,
27,
15,
16,
28,
29,
30,
31,
32,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 12,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 14,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 16,
below 28,
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,
30,
31,
32,
33,
34,
35
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 81962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 76962, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 73566, 10, -4 },
{ 81711, 10, -4 },
{ 72212, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 567, 10, -3 },
{ 2067, 10, -3 },
{ -1433, 10, -3 },
{ 567, 10, -3 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ -2433, 10, -3 },
{ -2433, 10, -3 },
{ -2933, 10, -3 },
{ 67, 10, -3 },
{ 2067, 10, -3 },
{ -933, 10, -3 },
{ 2933, 10, -3 },
{ 1567, 10, -3 },
{ -933, 10, -3 },
{ -623, 10, -3 },
{ -813, 10, -3 },
{ -15407, 10, -4 },
{ -8504, 10, -4 },
{ -23253, 10, -4 },
{ -30156, 10, -4 },
{ -30156, 10, -4 },
{ -23253, 10, -4 },
{ -3408, 10, -3 },
{ -3408, 10, -3 },
{ 14681, 10, -4 },
{ 33315, 10, -4 },
{ 33315, 10, -4 },
{ 21496, 10, -4 },
{ 14593, 10, -4 },
{ -3961, 10, -4 },
{ -623, 10, -3 },
{ -147, 10, -2 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
6,
7,
13
},
aid2 {
12,
14,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 301, 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 0
},
{
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 6
},
{
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 '00000371E07038000000000000000000000012000000000000003000
00000000000000000000001A00000000000D14A080020208000004000800009008000000000000
00000001000000010012000000020000050000020001CBC8A08E80000000000000000000000000
200000000000000000'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 "O1-methyl O2-(oxiran-2-ylmethyl)
cyclohexane-1,2-dicarboxylate"
},
{
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 "cyclohexane-1,2-dicarboxylic acid O1-methyl ester
O2-(2-oxiranylmethyl) 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 "1-O-methyl 2-O-(oxiran-2-ylmethyl)
cyclohexane-1,2-dicarboxylate"
},
{
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 "1-O-methyl 2-O-(oxiran-2-ylmethyl)
cyclohexane-1,2-dicarboxylate"
},
{
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 "O1-methyl O2-(oxiran-2-ylmethyl)
cyclohexane-1,2-dicarboxylate"
},
{
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 "cyclohexane-1,2-dicarboxylic acid O2-glycidyl ester
O1-methyl 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/C12H18O5/c1-15-11(13)9-4-2-3-5-10(9)12(14)17-7-8-
6-16-8/h8-10H,2-7H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZZLGRRVVPGDWDO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "242.11542367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H18O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "242.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1CCCCC1C(=O)OCC2CO2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1CCCCC1C(=O)OCC2CO2"
},
{
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 { 651, 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 "242.11542367"
}
},
count {
heavy-atom 17,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}