PC-Compounds ::= {
{
id {
id cid 404472
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
28,
28,
28,
29,
29,
29
},
aid2 {
6,
8,
7,
8,
21,
26,
28,
27,
29,
7,
9,
30,
10,
31,
11,
12,
13,
32,
33,
14,
34,
35,
15,
36,
16,
37,
17,
18,
19,
20,
21,
38,
21,
39,
22,
40,
23,
41,
24,
42,
25,
43,
26,
44,
26,
45,
27,
46,
27,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 9,
bottom 7,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 10,
bottom 6,
below 31,
parity counterclockwise,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 55878, 10, -4 },
{ 55878, 10, -4 },
{ 2, 10, 0 },
{ 69297, 10, -4 },
{ 69297, 10, -4 },
{ 65388, 10, -4 },
{ 65388, 10, -4 },
{ 5, 10, 0 },
{ 73479, 10, -4 },
{ 73479, 10, -4 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 72433, 10, -4 },
{ 72433, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 80524, 10, -4 },
{ 63298, 10, -4 },
{ 80524, 10, -4 },
{ 63298, 10, -4 },
{ 3, 10, 0 },
{ 79478, 10, -4 },
{ 62253, 10, -4 },
{ 79478, 10, -4 },
{ 62253, 10, -4 },
{ 70343, 10, -4 },
{ 70343, 10, -4 },
{ 77388, 10, -4 },
{ 77388, 10, -4 },
{ 64418, 10, -4 },
{ 64418, 10, -4 },
{ 76196, 10, -4 },
{ 79438, 10, -4 },
{ 79438, 10, -4 },
{ 76196, 10, -4 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 319, 10, -2 },
{ 319, 10, -2 },
{ 86188, 10, -4 },
{ 58282, 10, -4 },
{ 86188, 10, -4 },
{ 58282, 10, -4 },
{ 84494, 10, -4 },
{ 56589, 10, -4 },
{ 84494, 10, -4 },
{ 56589, 10, -4 },
{ 81032, 10, -4 },
{ 82404, 10, -4 },
{ 73743, 10, -4 },
{ 73743, 10, -4 },
{ 82404, 10, -4 },
{ 81032, 10, -4 }
},
y {
{ 809, 10, -3 },
{ -809, 10, -3 },
{ 0, 10, 0 },
{ 50659, 10, -4 },
{ -50659, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 0, 10, 0 },
{ 10878, 10, -4 },
{ -10878, 10, -4 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ 20823, 10, -4 },
{ -20823, 10, -4 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ 26701, 10, -4 },
{ 2489, 10, -3 },
{ -26701, 10, -4 },
{ -2489, 10, -3 },
{ 0, 10, 0 },
{ 36646, 10, -4 },
{ 34836, 10, -4 },
{ -36646, 10, -4 },
{ -34836, 10, -4 },
{ 40714, 10, -4 },
{ -40714, 10, -4 },
{ 56537, 10, -4 },
{ -56537, 10, -4 },
{ 11124, 10, -4 },
{ -11124, 10, -4 },
{ 5305, 10, -4 },
{ 12587, 10, -4 },
{ -12587, 10, -4 },
{ -5305, 10, -4 },
{ -1403, 10, -3 },
{ 1403, 10, -3 },
{ -1403, 10, -3 },
{ 1403, 10, -3 },
{ 24179, 10, -4 },
{ 21246, 10, -4 },
{ -24179, 10, -4 },
{ -21246, 10, -4 },
{ 4029, 10, -3 },
{ 37357, 10, -4 },
{ -4029, 10, -3 },
{ -37357, 10, -4 },
{ 51521, 10, -4 },
{ 60181, 10, -4 },
{ 61552, 10, -4 },
{ -61552, 10, -4 },
{ -60181, 10, -4 },
{ -51521, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
13,
13,
14,
14,
17,
18,
19,
20,
22,
23,
24,
25
},
aid2 {
9,
10,
17,
18,
19,
20,
22,
23,
24,
25,
26,
26,
27,
27
}
}
}
}
}
},
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 { 559, 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 '00000371E07838000000000000000000000000000001200000003060
80000000000000014000001A00000000000C14A09802320E800004008802A05200000208002020
000888000608C81D262284311AA2302024C0110EA98780C0E00E20000000000000004000000000
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,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.
5]deca-6,9-dien-8-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 "(2S,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.
5]deca-6,9-dien-8-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 "(2S,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4
-dioxaspiro[4.5]deca-6,9-dien-8-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 "(2S,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.
5]deca-6,9-dien-8-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 "(2S,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.
5]deca-6,9-dien-8-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 "(2S,3S)-2,3-bis(p-anisyl)-1,4-dioxaspiro[4.5]deca-6,9-dien
-8-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/C24H24O5/c1-26-20-7-3-17(4-8-20)15-22-23(16-18-5-
9-21(27-2)10-6-18)29-24(28-22)13-11-19(25)12-14-24/h3-14,22-23H,15-16H2,1-2H3/
t22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MMDQHHLSZSNONR-GOTSBHOMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "392.16237386"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)CC2C(OC3(O2)C=CC(=O)C=C3)CC4=CC=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C[C@H]2[C@@H](OC3(O2)C=CC(=O)C=C3)CC4=CC=C(
C=C4)OC"
},
{
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 { 54, 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 "392.16237386"
}
},
count {
heavy-atom 29,
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
}
}
}