PC-Compounds ::= {
{
id {
id cid 11395057
},
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,
54
},
element {
o,
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,
h,
h,
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,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28
},
aid2 {
7,
10,
8,
11,
15,
24,
19,
25,
20,
26,
21,
27,
8,
9,
29,
12,
30,
13,
14,
11,
16,
15,
31,
32,
33,
20,
34,
19,
35,
18,
17,
36,
18,
22,
37,
21,
21,
23,
38,
39,
28,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 9,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 7,
bottom 12,
below 30,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 55138, 10, -4 },
{ 115923, 10, -4 },
{ 98602, 10, -4 },
{ 115923, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 55022, 10, -4 },
{ 55022, 10, -4 },
{ 45961, 10, -4 },
{ 45961, 10, -4 },
{ 107263, 10, -4 },
{ 98602, 10, -4 },
{ 107263, 10, -4 },
{ 3732, 10, -3 },
{ 28641, 10, -4 },
{ 46536, 10, -4 },
{ 115923, 10, -4 },
{ 89942, 10, -4 },
{ 115923, 10, -4 },
{ 2, 10, 0 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 86842, 10, -4 },
{ 95312, 10, -4 },
{ 93042, 10, -4 },
{ 84573, 10, -4 },
{ 98602, 10, -4 },
{ 55094, 10, -4 },
{ 40604, 10, -4 },
{ 41324, 10, -4 },
{ 33353, 10, -4 },
{ 28617, 10, -4 },
{ 43374, 10, -4 },
{ 41203, 10, -4 },
{ 49698, 10, -4 },
{ 109723, 10, -4 },
{ 115923, 10, -4 },
{ 122123, 10, -4 },
{ 93042, 10, -4 },
{ 84573, 10, -4 },
{ 86842, 10, -4 },
{ 122123, 10, -4 },
{ 115923, 10, -4 },
{ 109723, 10, -4 },
{ 20024, 10, -4 },
{ 14619, 10, -4 }
},
y {
{ 2723, 10, -4 },
{ -17277, 10, -4 },
{ -27623, 10, -4 },
{ -2277, 10, -4 },
{ 27723, 10, -4 },
{ 17723, 10, -4 },
{ -2277, 10, -4 },
{ -12277, 10, -4 },
{ 2723, 10, -4 },
{ -2277, 10, -4 },
{ -12277, 10, -4 },
{ -17277, 10, -4 },
{ 12723, 10, -4 },
{ -2277, 10, -4 },
{ -17624, 10, -4 },
{ 3069, 10, -4 },
{ -2069, 10, -4 },
{ -12485, 10, -4 },
{ 2723, 10, -4 },
{ 17723, 10, -4 },
{ 12723, 10, -4 },
{ 2964, 10, -4 },
{ -2002, 10, -4 },
{ -32723, 10, -4 },
{ -12277, 10, -4 },
{ 32723, 10, -4 },
{ 27723, 10, -4 },
{ 3031, 10, -4 },
{ 3923, 10, -4 },
{ -18477, 10, -4 },
{ -22646, 10, -4 },
{ -20377, 10, -4 },
{ -11908, 10, -4 },
{ 15823, 10, -4 },
{ -8477, 10, -4 },
{ 9269, 10, -4 },
{ -15606, 10, -4 },
{ 7698, 10, -4 },
{ 7729, 10, -4 },
{ -8202, 10, -4 },
{ -2739, 10, -3 },
{ -35885, 10, -4 },
{ -38056, 10, -4 },
{ -12277, 10, -4 },
{ -18477, 10, -4 },
{ -12277, 10, -4 },
{ 38092, 10, -4 },
{ 35823, 10, -4 },
{ 27354, 10, -4 },
{ 27723, 10, -4 },
{ 33923, 10, -4 },
{ 27723, 10, -4 },
{ 9231, 10, -4 },
{ -48, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
9,
10,
10,
11,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
9,
12,
13,
14,
11,
16,
15,
20,
19,
18,
17,
18,
21,
21
}
}
}
}
}
},
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 { 485, 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 6
},
{
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 7
},
{
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 '00000371E07838000000000000000000000000000000000000003460
80000000000000914000001A00000000000C14A098023206800004008002204200000208002020
000888000688880D272284311A823822A5C0150AA807C0E0BC0E20000108000040004000021000
008000000000000000'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 "(2R,3R)-7-allyl-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphen
yl)-2,3-dihydro-1,4-benzodioxine"
},
{
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 "(2R,3R)-5-methoxy-3-methyl-7-prop-2-enyl-2-(3,4,5-trimetho
xyphenyl)-2,3-dihydro-1,4-benzodioxin"
},
{
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 "(2R,3R)-5-methoxy-3-methyl-7-prop-2-enyl-2-(
3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine"
},
{
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 "(2R,3R)-5-methoxy-3-methyl-7-prop-2-enyl-2-(3,4,5-trimetho
xyphenyl)-2,3-dihydro-1,4-benzodioxine"
},
{
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 "(2R,3R)-5-methoxy-3-methyl-7-prop-2-enyl-2-(3,4,5-trimetho
xyphenyl)-2,3-dihydro-1,4-benzodioxine"
},
{
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 "(2R,3R)-7-allyl-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphen
yl)-2,3-dihydro-1,4-benzodioxin"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H26O6/c1-7-8-14-9-16(23-3)22-19(10-14)28-20(13
(2)27-22)15-11-17(24-4)21(26-6)18(12-15)25-5/h7,9-13,20H,1,8H2,2-6H3/t13-,20+/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BVNKWNRETUIZFZ-XCLFUZPHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "386.17293854"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(OC2=C(O1)C(=CC(=C2)CC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@H](OC2=C(O1)C(=CC(=C2)CC=C)OC)C3=CC(=C(C(=C3)OC
)OC)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 { 554, 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 "386.17293854"
}
},
count {
heavy-atom 28,
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
}
}
}