PC-Compounds ::= {
{
id {
id cid 24792817
},
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
},
element {
f,
f,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 5,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
27,
28,
29,
29,
30
},
aid2 {
26,
27,
17,
24,
10,
10,
14,
16,
17,
16,
19,
22,
24,
44,
28,
12,
13,
31,
32,
14,
33,
34,
15,
35,
36,
37,
38,
16,
39,
40,
18,
19,
20,
21,
22,
41,
23,
42,
23,
43,
25,
26,
27,
28,
29,
30,
30,
45,
46
},
order {
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
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,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 46038, 10, -4 },
{ 28602, 10, -4 },
{ 89942, 10, -4 },
{ 45923, 10, -4 },
{ 20116, 10, -4 },
{ 37436, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 54641, 10, -4 },
{ 28757, 10, -4 },
{ 120108, 10, -4 },
{ 115865, 10, -4 },
{ 115865, 10, -4 },
{ 106311, 10, -4 },
{ 106311, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 72342, 10, -4 },
{ 72342, 10, -4 },
{ 63282, 10, -4 },
{ 63282, 10, -4 },
{ 45961, 10, -4 },
{ 3732, 10, -3 },
{ 37359, 10, -4 },
{ 28641, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 124957, 10, -4 },
{ 124957, 10, -4 },
{ 121912, 10, -4 },
{ 115884, 10, -4 },
{ 115884, 10, -4 },
{ 121912, 10, -4 },
{ 109029, 10, -4 },
{ 101487, 10, -4 },
{ 101487, 10, -4 },
{ 109029, 10, -4 },
{ 72414, 10, -4 },
{ 72414, 10, -4 },
{ 57924, 10, -4 },
{ 54665, 10, -4 },
{ 14619, 10, -4 },
{ 14681, 10, -4 }
},
y {
{ 10619, 10, -4 },
{ -19314, 10, -4 },
{ 5344, 10, -4 },
{ -19381, 10, -4 },
{ 25719, 10, -4 },
{ 25652, 10, -4 },
{ -9656, 10, -4 },
{ -24656, 10, -4 },
{ -4414, 10, -4 },
{ 20686, 10, -4 },
{ -14656, 10, -4 },
{ -5813, 10, -4 },
{ -23498, 10, -4 },
{ -3592, 10, -4 },
{ -25719, 10, -4 },
{ -19656, 10, -4 },
{ -4656, 10, -4 },
{ -9656, 10, -4 },
{ -19656, 10, -4 },
{ -4309, 10, -4 },
{ -25002, 10, -4 },
{ -9448, 10, -4 },
{ -19864, 10, -4 },
{ -9381, 10, -4 },
{ -4347, 10, -4 },
{ 5652, 10, -4 },
{ -9314, 10, -4 },
{ 10686, 10, -4 },
{ -4281, 10, -4 },
{ 5719, 10, -4 },
{ -18519, 10, -4 },
{ -10792, 10, -4 },
{ -4447, 10, -4 },
{ 387, 10, -4 },
{ -29698, 10, -4 },
{ -24864, 10, -4 },
{ 198, 10, -3 },
{ 302, 10, -4 },
{ -29613, 10, -4 },
{ -31292, 10, -4 },
{ 1891, 10, -4 },
{ -31202, 10, -4 },
{ -22984, 10, -4 },
{ 1786, 10, -4 },
{ -736, 10, -3 },
{ 884, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
17,
18,
18,
19,
20,
21,
22,
25,
25,
26,
27,
28,
29
},
aid2 {
16,
17,
16,
19,
18,
19,
20,
21,
22,
23,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 743, 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 7
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB9800000000000000000000000000000000000003060
80000580000000814000001F00140000000C08C1980C31C083D04000A902277277008200012502
002988013864CA08203AC0DD91842188609600C8C9C71C88008E00008040000200000001008000
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 "2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azep
ino[2,1-b]quinazolin-2-yl)benzamide"
},
{
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 "2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azep
ino[2,1-b]quinazolin-2-yl)benzamide"
},
{
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 "2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-
6H-azepino[2,1-b]quinazolin-2-yl)benzamide"
},
{
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 "2,6-difluoro-3-nitro-N-(12-oxo-7,8,9,10-tetrahydro-6H-azep
ino[2,1-b]quinazolin-2-yl)benzamide"
},
{
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 "2,6-bis(fluoranyl)-3-nitro-N-(12-oxidanylidene-7,8,9,10-te
trahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide"
},
{
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 "2,6-difluoro-N-(12-keto-7,8,9,10-tetrahydro-6H-azepino[2,1
-b]quinazolin-2-yl)-3-nitro-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H16F2N4O4/c21-13-6-8-15(26(29)30)18(22)17(13)1
9(27)23-11-5-7-14-12(10-11)20(28)25-9-3-1-2-4-16(25)24-14/h5-8,10H,1-4,9H2,(H,
23,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SXWANEUGKHOYOT-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 { 25, 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 "414.11396133"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H16F2N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=NC3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4F)[N+](=O)[O-])F)
C(=O)N2CC1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=NC3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4F)[N+](=O)[O-])F)
C(=O)N2CC1"
},
{
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 { 108, 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 "414.11396133"
}
},
count {
heavy-atom 30,
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
}
}
}