PC-Compounds ::= {
{
id {
id cid 2353
},
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
},
element {
o,
o,
o,
o,
n,
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
},
charge {
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
19,
20,
20,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
17,
22,
18,
22,
19,
24,
21,
25,
6,
8,
11,
7,
26,
27,
9,
28,
29,
10,
12,
10,
15,
16,
13,
30,
14,
31,
14,
19,
20,
17,
32,
18,
33,
18,
21,
23,
34,
23,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 108248, 10, -4 },
{ 93729, 10, -4 },
{ 46874, 10, -4 },
{ 2868, 10, -3 },
{ 7407, 10, -3 },
{ 8273, 10, -3 },
{ 9139, 10, -3 },
{ 7407, 10, -3 },
{ 9139, 10, -3 },
{ 8273, 10, -3 },
{ 6513, 10, -3 },
{ 6513, 10, -3 },
{ 5607, 10, -3 },
{ 5607, 10, -3 },
{ 10049, 10, -3 },
{ 8257, 10, -3 },
{ 100571, 10, -4 },
{ 9155, 10, -3 },
{ 46758, 10, -4 },
{ 46758, 10, -4 },
{ 3732, 10, -3 },
{ 104028, 10, -4 },
{ 3732, 10, -3 },
{ 38272, 10, -4 },
{ 2, 10, 0 },
{ 86716, 10, -4 },
{ 78745, 10, -4 },
{ 97496, 10, -4 },
{ 93511, 10, -4 },
{ 65202, 10, -4 },
{ 65202, 10, -4 },
{ 105824, 10, -4 },
{ 77165, 10, -4 },
{ 4683, 10, -3 },
{ 102741, 10, -4 },
{ 109924, 10, -4 },
{ 31963, 10, -4 },
{ 41434, 10, -4 },
{ 32939, 10, -4 },
{ 3511, 10, -3 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ -21927, 10, -4 },
{ -30309, 10, -4 },
{ 26283, 10, -4 },
{ 15964, 10, -4 },
{ 10506, 10, -4 },
{ 15506, 10, -4 },
{ 10506, 10, -4 },
{ 506, 10, -4 },
{ 506, 10, -4 },
{ -4494, 10, -4 },
{ 15853, 10, -4 },
{ -484, 10, -3 },
{ 10714, 10, -4 },
{ 298, 10, -4 },
{ -4562, 10, -4 },
{ -14909, 10, -4 },
{ -14978, 10, -4 },
{ -20186, 10, -4 },
{ 16284, 10, -4 },
{ -5271, 10, -4 },
{ 10931, 10, -4 },
{ -31383, 10, -4 },
{ 81, 10, -4 },
{ 31383, 10, -4 },
{ 10998, 10, -4 },
{ 20256, 10, -4 },
{ 20256, 10, -4 },
{ 943, 10, -3 },
{ 16332, 10, -4 },
{ 22052, 10, -4 },
{ -1104, 10, -3 },
{ -14, 10, -2 },
{ -17947, 10, -4 },
{ -11471, 10, -4 },
{ -37448, 10, -4 },
{ -333, 10, -2 },
{ -3039, 10, -4 },
{ 36716, 10, -4 },
{ 34544, 10, -4 },
{ 2605, 10, -3 },
{ 16379, 10, -4 },
{ 7919, 10, -4 },
{ 5617, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
9,
9,
10,
11,
12,
13,
13,
14,
15,
16,
17,
19,
20,
21
},
aid2 {
8,
11,
12,
10,
15,
16,
13,
14,
14,
19,
20,
17,
18,
18,
21,
23,
23
}
}
}
}
}
},
charge 1,
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 { 488, 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 0
},
{
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 2
},
{
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 '00000371E07A38000000000000000000000000000001200000003C78
81000000000048B1F400001E00000000000C0CC19E073E8ED30C1400A003346744008288203122
2008D8203EEC981D26E2C4B19BA4302A66C019CEE807B0D0F30EA0000100001840004000020000
308000000000000000'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 "16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10
.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene"
},
{
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 "16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10
.04,8.015,20]heneicosa-1(13),2,4(8),9,14,16,18,20-octaene"
},
{
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 "16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18
,20-octaene"
},
{
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 "16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10
.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene"
},
{
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 "16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10
.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene"
},
{
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 "16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10
.04,8.015,20]heneicosa-1(13),2,4(8),9,14,16,18,20-octaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-2
5-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YBHILYKTIRIUTE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "336.12358306"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18NO4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 408, 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 "336.12358306"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}