PC-Compounds ::= {
{
id {
id cid 46496320
},
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
},
element {
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
16,
16,
17,
17,
19,
19,
20,
20,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
21,
15,
18,
8,
15,
30,
6,
18,
37,
23,
22,
27,
10,
11,
12,
13,
18,
12,
28,
13,
29,
31,
32,
15,
16,
17,
19,
33,
20,
34,
21,
35,
21,
36,
23,
24,
38,
25,
39,
26,
40,
27,
41,
42
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 23,
rtop 22,
rbottom 38,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 }
},
y {
{ 675, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -525, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ 575, 10, -2 },
{ -475, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ -625, 10, -2 },
{ -675, 10, -2 },
{ -625, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ 256, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 394, 10, -2 },
{ 394, 10, -2 },
{ 556, 10, -2 },
{ 556, 10, -2 },
{ -194, 10, -2 },
{ -344, 10, -2 },
{ -494, 10, -2 },
{ -656, 10, -2 },
{ -737, 10, -2 },
{ -656, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
11,
14,
14,
16,
17,
19,
20,
22,
24,
25,
26
},
aid2 {
22,
27,
10,
11,
12,
13,
12,
13,
16,
17,
19,
20,
21,
21,
24,
25,
26,
27
}
}
}
}
}
},
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 { 526, 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 5
},
{
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 2
},
{
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 5
},
{
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 '00000371C07BB1000000000000000000000000000000000000003C60
8000000000000001D000001F00180000000C08C19E0C3CC092EA1000A803357754009280203502
201AD8213864D80820F2C09591842108609C00C8C9871889009E08000000000000001000000000
000000000000000000'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 "4-[(4-fluorobenzoyl)amino]-N-[(E)-2-pyridylmethyleneamino]
benzamide"
},
{
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 "4-[[(4-fluorophenyl)-oxomethyl]amino]-N-[(E)-2-pyridinylme
thylideneamino]benzamide"
},
{
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 "4-[(4-fluorobenzoyl)amino]-N-[(E)-pyridin-2-
ylmethylideneamino]benzamide"
},
{
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 "4-[(4-fluorobenzoyl)amino]-N-[(E)-pyridin-2-ylmethylidenea
mino]benzamide"
},
{
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 "4-[(4-fluorophenyl)carbonylamino]-N-[(E)-pyridin-2-ylmethy
lideneamino]benzamide"
},
{
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 "4-[(4-fluorobenzoyl)amino]-N-[(E)-2-pyridylmethyleneamino]
benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H15FN4O2/c21-16-8-4-14(5-9-16)19(26)24-17-10-6
-15(7-11-17)20(27)25-23-13-18-3-1-2-12-22-18/h1-13H,(H,24,26)(H,25,27)/b23-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FGUSSLAWMJYLMV-YDZHTSKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "362.11790390"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H15FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "362.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=NC(=C1)C=NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=NC(=C1)/C=N/NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)F"
},
{
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 { 834, 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 "362.11790390"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}