PC-Compounds ::= {
{
id {
id cid 10685477
},
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,
37,
38,
39,
40
},
element {
o,
o,
o,
o,
c,
c,
c,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
22
},
aid2 {
7,
10,
10,
17,
39,
19,
40,
6,
7,
8,
23,
9,
10,
24,
25,
26,
11,
27,
28,
12,
29,
30,
13,
14,
15,
16,
17,
31,
18,
32,
19,
33,
20,
34,
21,
21,
35,
22,
22,
36,
37,
38
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 7,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 10,
below 24,
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,
37,
38,
39,
40
},
conformers {
{
x {
{ 56808, 10, -4 },
{ 39595, 10, -4 },
{ 80375, 10, -4 },
{ 2, 10, 0 },
{ 55116, 10, -4 },
{ 45981, 10, -4 },
{ 61808, 10, -4 },
{ 57195, 10, -4 },
{ 3732, 10, -3 },
{ 47026, 10, -4 },
{ 66706, 10, -4 },
{ 3732, 10, -3 },
{ 68785, 10, -4 },
{ 74137, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 78296, 10, -4 },
{ 83648, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 85727, 10, -4 },
{ 3732, 10, -3 },
{ 50298, 10, -4 },
{ 46305, 10, -4 },
{ 65956, 10, -4 },
{ 66823, 10, -4 },
{ 50999, 10, -4 },
{ 56332, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 64178, 10, -4 },
{ 72848, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 88255, 10, -4 },
{ 5135, 10, -3 },
{ 91624, 10, -4 },
{ 3732, 10, -3 },
{ 86271, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 2446, 10, -3 },
{ 29072, 10, -4 },
{ -27156, 10, -4 },
{ -22564, 10, -4 },
{ 8368, 10, -4 },
{ 12436, 10, -4 },
{ 158, 10, -2 },
{ -1413, 10, -4 },
{ 7436, 10, -4 },
{ 22381, 10, -4 },
{ -4503, 10, -4 },
{ -2564, 10, -4 },
{ -14285, 10, -4 },
{ 2188, 10, -4 },
{ -7564, 10, -4 },
{ -7564, 10, -4 },
{ -17375, 10, -4 },
{ -902, 10, -4 },
{ -17564, 10, -4 },
{ -17564, 10, -4 },
{ -10684, 10, -4 },
{ -22564, 10, -4 },
{ 4467, 10, -4 },
{ 6244, 10, -4 },
{ 11192, 10, -4 },
{ 19444, 10, -4 },
{ -1629, 10, -4 },
{ -7553, 10, -4 },
{ 13262, 10, -4 },
{ 6359, 10, -4 },
{ -18433, 10, -4 },
{ 8253, 10, -4 },
{ -4464, 10, -4 },
{ -4464, 10, -4 },
{ 3246, 10, -4 },
{ -20664, 10, -4 },
{ -12599, 10, -4 },
{ -28764, 10, -4 },
{ -29072, 10, -4 },
{ -28764, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
20
},
aid2 {
8,
9,
13,
14,
15,
16,
17,
18,
19,
20,
21,
21,
22,
22
}
}
}
}
}
},
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 { 383, 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 4
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371E07838000000000000000000000000000001200000003060
00000000000000014000001A00000800000D04A09802300E80000600880220D208000200002020
0008880106088808263282111282700024C0110898078AC8F08E80000100000000000000020000
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 "(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-
one"
},
{
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 "(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]-2-oxolanone"
},
{
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 "(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxol
an-2-one"
},
{
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 "(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one"
},
{
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 "(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one"
},
{
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 "(3R,4R)-3,4-bis(3-hydroxybenzyl)tetrahydrofuran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17
(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HVDGDHBAMCBBLR-WMLDXEAASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "298.12050905"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H18O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "298.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)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 { 668, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "298.12050905"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}