PC-Compounds ::= {
{
id {
id cid 53206458
},
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 {
cl,
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,
h,
h,
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,
10,
10,
11,
11,
12,
12,
12,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
28
},
aid2 {
24,
13,
14,
8,
13,
29,
6,
14,
36,
17,
27,
28,
9,
10,
11,
14,
15,
30,
16,
31,
13,
19,
20,
16,
32,
33,
18,
23,
25,
26,
21,
34,
22,
35,
24,
37,
24,
38,
39,
40,
41,
27,
42,
28,
43,
44,
45
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 17,
rtop 18,
rbottom 23,
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,
43,
44,
45
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 83913, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 63301, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 375, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -44, 10, -2 },
{ -194, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ -437, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -287, 10, -2 },
{ 256, 10, -2 },
{ 256, 10, -2 },
{ -325, 10, -2 },
{ -387, 10, -2 },
{ -325, 10, -2 },
{ -287, 10, -2 },
{ -44, 10, -2 },
{ -206, 10, -2 },
{ 37, 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,
10,
11,
12,
12,
15,
18,
18,
19,
20,
21,
22,
25,
26
},
aid2 {
27,
28,
9,
10,
11,
15,
16,
19,
20,
16,
25,
26,
21,
22,
24,
24,
27,
28
}
}
}
}
}
},
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 { 569, 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 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 '00000371E07BB0000400000000000000000000000000000000003C60
8000000000000001D000001E02180000000C0AC19A243EC092EA1000A803357754009280203507
201AD8213866D80820FAC1D791842188609C00C8C9C71888008E04000000000200000800000000
040000000000000000'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 "2-[(4-chlorobenzoyl)amino]-N-[(E)-1-(4-pyridyl)ethylidenea
mino]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 "2-[[(4-chlorophenyl)-oxomethyl]amino]-N-[(E)-1-pyridin-4-y
lethylideneamino]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 "2-[(4-chlorobenzoyl)amino]-N-[(E)-1-pyridin-
4-ylethylideneamino]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 "2-[(4-chlorobenzoyl)amino]-N-[(E)-1-pyridin-4-ylethylidene
amino]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 "2-[(4-chlorophenyl)carbonylamino]-N-[(E)-1-pyridin-4-yleth
ylideneamino]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 "2-[(4-chlorobenzoyl)amino]-N-[(E)-1-(4-pyridyl)ethylidenea
mino]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/C21H17ClN4O2/c1-14(15-10-12-23-13-11-15)25-26-21(
28)18-4-2-3-5-19(18)24-20(27)16-6-8-17(22)9-7-16/h2-13H,1H3,(H,24,27)(H,26,28)
/b25-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RGPNMWFLDDVKBB-AFUMVMLFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 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 "392.1040035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H17ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=NNC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)Cl)C3=CC=NC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C(=N\NC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)Cl)/C3=CC=NC=C3"
},
{
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 "392.1040035"
}
},
count {
heavy-atom 28,
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
}
}
}