PC-Compounds ::= {
{
id {
id cid 54705922
},
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
},
element {
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21
},
aid2 {
13,
29,
12,
6,
6,
7,
9,
12,
15,
8,
11,
10,
14,
10,
17,
18,
13,
16,
15,
15,
19,
22,
19,
23,
20,
24,
21,
25,
26,
21,
27,
28
},
order {
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
double,
single,
single,
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
},
conformers {
{
x {
{ 44638, 10, -4 },
{ 30366, 10, -4 },
{ 26984, 10, -4 },
{ 2, 10, 0 },
{ 47967, 10, -4 },
{ 28068, 10, -4 },
{ 56057, 10, -4 },
{ 64147, 10, -4 },
{ 51057, 10, -4 },
{ 61057, 10, -4 },
{ 55128, 10, -4 },
{ 38387, 10, -4 },
{ 45646, 10, -4 },
{ 7271, 10, -3 },
{ 37218, 10, -4 },
{ 64165, 10, -4 },
{ 45711, 10, -4 },
{ 66404, 10, -4 },
{ 72719, 10, -4 },
{ 50849, 10, -4 },
{ 61265, 10, -4 },
{ 78127, 10, -4 },
{ 6447, 10, -3 },
{ 39511, 10, -4 },
{ 72604, 10, -4 },
{ 7814, 10, -3 },
{ 47728, 10, -4 },
{ 64386, 10, -4 },
{ 49668, 10, -4 }
},
y {
{ -27199, 10, -4 },
{ 5195, 10, -4 },
{ -251, 10, -2 },
{ -925, 10, -3 },
{ 3313, 10, -4 },
{ -15159, 10, -4 },
{ -2565, 10, -4 },
{ 3313, 10, -4 },
{ 12824, 10, -4 },
{ 12824, 10, -4 },
{ -1294, 10, -3 },
{ -776, 10, -4 },
{ -1725, 10, -3 },
{ -1997, 10, -4 },
{ -11127, 10, -4 },
{ -17396, 10, -4 },
{ 21763, 10, -4 },
{ 21763, 10, -4 },
{ -12072, 10, -4 },
{ 30824, 10, -4 },
{ 30824, 10, -4 },
{ 1021, 10, -4 },
{ -23589, 10, -4 },
{ 21691, 10, -4 },
{ 21691, 10, -4 },
{ -15081, 10, -4 },
{ 36181, 10, -4 },
{ 36181, 10, -4 },
{ -30824, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
5,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
16,
17,
18,
20
},
aid2 {
7,
9,
12,
8,
11,
10,
14,
10,
17,
18,
13,
16,
15,
15,
19,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 538, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 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 "2021.05.07"
},
value binary '00000371C07338000000000000000000000000000001600000003060
8000000000005881FC00001E00040800000C0C819E0030C0F31C5200A903257257008280202122
20289820B06CD80866E2C0919194700866C401C8D90790C0F00E80000200000200000000040000
040000000000000000'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 "4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-3,5,7,9(16),10,12,14-heptaen-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-3,5,7,9(16),10,12,14-heptaen-2-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 "4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.0
10,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-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 "4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-3,5,7,9(16),10,12,14-heptaen-2-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 "3-nitro-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-2-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 "4-hydroxy-3-nitro-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-3,5,7,9(16),10,12,14-heptaen-2-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/C15H8N2O4/c18-14-10-6-3-5-9-8-4-1-2-7-11(8)16(12(
9)10)15(19)13(14)17(20)21/h1-7,18H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GJAHWDJRLLCZFG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "280.04840674"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H8N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "280.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)[N+](=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 88, 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 "280.04840674"
}
},
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
}
}
}