PC-Compounds ::= {
{
id {
id cid 52666691
},
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
},
element {
f,
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
14,
14,
15,
15,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
23,
13,
18,
25,
11,
18,
33,
12,
13,
34,
16,
25,
40,
26,
29,
10,
11,
15,
13,
14,
17,
16,
21,
18,
31,
19,
32,
22,
20,
35,
20,
36,
37,
23,
38,
24,
39,
24,
41,
26,
27,
28,
42,
30,
43,
30,
45,
44
},
order {
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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,
44,
45
},
conformers {
{
x {
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 84592, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 },
{ 112651, 10, -4 }
},
y {
{ 356, 10, -2 },
{ 56, 10, -2 },
{ -294, 10, -2 },
{ 306, 10, -2 },
{ -294, 10, -2 },
{ 56, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ -144, 10, -2 },
{ -94, 10, -2 },
{ -244, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ -9053, 10, -4 },
{ 206, 10, -2 },
{ -29747, 10, -4 },
{ -244, 10, -2 },
{ -14192, 10, -4 },
{ -24608, 10, -4 },
{ 206, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 356, 10, -2 },
{ 206, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ -113, 10, -2 },
{ -2854, 10, -4 },
{ -356, 10, -2 },
{ 25, 10, -2 },
{ -35946, 10, -4 },
{ -11071, 10, -4 },
{ -27729, 10, -4 },
{ 175, 10, -2 },
{ 337, 10, -2 },
{ 94, 10, -2 },
{ 418, 10, -2 },
{ 25, 10, -2 },
{ -56, 10, -2 },
{ 25, 10, -2 },
{ 187, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
9,
9,
10,
11,
12,
12,
14,
15,
16,
17,
19,
21,
22,
23,
26,
27,
28,
29
},
aid2 {
11,
18,
26,
29,
10,
11,
15,
14,
17,
16,
21,
18,
19,
22,
20,
20,
23,
24,
24,
27,
28,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 713, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07BB1000000000000000000000000000000000000003C60
8100000000000081D000001F00100000000C08C19E0C3CC092C81000A803357754008280203702
2008D821B874D80860F2C095B1942108609400C8C9871C88808E00000000000200200000000000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-2-oxo-1H-q
uinoline-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-fluoro-2-[[oxo(2-pyridinyl)methyl]amino]phenyl]-2-oxo
-1H-quinoline-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-2-o
xo-1H-quinoline-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-2-oxo-1H-q
uinoline-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-fluoranyl-2-(pyridin-2-ylcarbonylamino)phenyl]-2-oxid
anylidene-1H-quinoline-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(5-fluoro-2-picolinamido-phenyl)-2-keto-1H-quinoline-4-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H15FN4O3/c23-13-8-9-17(26-22(30)18-7-3-4-10-24
-18)19(11-13)27-21(29)15-12-20(28)25-16-6-2-1-5-14(15)16/h1-12H,(H,25,28)(H,26
,30)(H,27,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KJSZFBCBYJWTQM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 21, 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 "402.11281852"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H15FN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=C(C=CC(=C3)F)NC(=O)C4=C
C=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=C(C=CC(=C3)F)NC(=O)C4=C
C=CC=N4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.11281852"
}
},
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
}
}
}