PC-Compounds ::= {
{
id {
id cid 10144
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21
},
aid2 {
8,
17,
12,
17,
14,
10,
19,
6,
7,
8,
9,
10,
11,
15,
12,
13,
16,
14,
14,
18,
13,
22,
20,
23,
19,
24,
25,
26,
21,
27,
28,
21,
29,
30
},
order {
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 64642, 10, -4 },
{ 64642, 10, -4 },
{ 2, 10, 0 },
{ 20367, 10, -4 },
{ 4652, 10, -3 },
{ 3786, 10, -3 },
{ 46681, 10, -4 },
{ 5518, 10, -3 },
{ 3786, 10, -3 },
{ 2876, 10, -3 },
{ 377, 10, -2 },
{ 5518, 10, -3 },
{ 4652, 10, -3 },
{ 2868, 10, -3 },
{ 562, 10, -2 },
{ 29278, 10, -4 },
{ 70479, 10, -4 },
{ 37617, 10, -4 },
{ 20623, 10, -4 },
{ 56367, 10, -4 },
{ 47013, 10, -4 },
{ 4652, 10, -3 },
{ 61508, 10, -4 },
{ 29324, 10, -4 },
{ 75087, 10, -4 },
{ 75087, 10, -4 },
{ 32235, 10, -4 },
{ 15316, 10, -4 },
{ 61772, 10, -4 },
{ 47037, 10, -4 }
},
y {
{ 7936, 10, -4 },
{ 24031, 10, -4 },
{ -9467, 10, -4 },
{ 11197, 10, -4 },
{ 5984, 10, -4 },
{ 10984, 10, -4 },
{ -4431, 10, -4 },
{ 10984, 10, -4 },
{ 20984, 10, -4 },
{ 5915, 10, -4 },
{ -9709, 10, -4 },
{ 20984, 10, -4 },
{ 25984, 10, -4 },
{ -4501, 10, -4 },
{ -9638, 10, -4 },
{ 25953, 10, -4 },
{ 15984, 10, -4 },
{ -20559, 10, -4 },
{ 21111, 10, -4 },
{ -20486, 10, -4 },
{ -25984, 10, -4 },
{ 32184, 10, -4 },
{ -6435, 10, -4 },
{ 32153, 10, -4 },
{ 11836, 10, -4 },
{ 20131, 10, -4 },
{ -23638, 10, -4 },
{ 24316, 10, -4 },
{ -23524, 10, -4 },
{ -32184, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
11,
12,
15,
16,
18,
20
},
aid2 {
10,
19,
6,
8,
9,
10,
11,
15,
12,
13,
16,
18,
13,
20,
19,
21,
21
}
}
}
}
}
},
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 { 453, 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 0
},
{
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 '00000371C07A30000000000000000000000000000001200000003C60
C1000000000048F1F400001E00000000000C0CC19E073C8ED2081400A803B47744008288203722
2008D821BEECD81D2672C4B5BBA4312A64C011CEE987B8DCF3CEA000030000184000D000068000
348000000000000000'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 "3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-
1(20),2(6),7,9,11,14,16,18-octaen-13-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 "3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]eicosa
-1(20),2(6),7,9,11,14,16,18-octaen-13-one"
},
{
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 "3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,
20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-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 "3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-
1(20),2(6),7,9,11,14,16,18-octaen-13-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 "3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-
1(20),2(6),7,9,11,14,16,18-octaen-13-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 "3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]eicosa
-1(20),2(6),7,9,11,14,16,18-octaen-13-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/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-1
5(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MUMCCPUVOAUBAN-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 { 34, 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 "275.058243149"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H9NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "275.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53"
},
{
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 { 484, 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 "275.058243149"
}
},
count {
heavy-atom 21,
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
}
}
}