PC-Compounds ::= {
{
id {
id cid 24982429
},
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,
47
},
element {
o,
o,
o,
n,
n,
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,
h
},
charge {
{
aid 2,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
14,
14,
15,
16,
16,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
17,
6,
6,
7,
10,
24,
16,
17,
35,
12,
26,
24,
26,
27,
31,
12,
14,
13,
15,
17,
13,
32,
15,
33,
34,
19,
20,
19,
21,
23,
36,
22,
37,
22,
38,
39,
25,
40,
41,
27,
42,
43,
28,
29,
44,
30,
45,
31,
46,
47
},
order {
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 23,
ltop 18,
lbottom 40,
right 25,
rtop 42,
rbottom 27,
parity opposite,
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,
46,
47
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 62731, 10, -4 },
{ 49641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 46551, 10, -4 },
{ 45981, 10, -4 },
{ 59641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 40611, 10, -4 },
{ 40654, 10, -4 },
{ 5135, 10, -3 },
{ 63285, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -194, 10, -4 },
{ 29806, 10, -4 },
{ 44806, 10, -4 },
{ 44806, 10, -4 },
{ -194, 10, -4 },
{ 34806, 10, -4 },
{ 50684, 10, -4 },
{ 60194, 10, -4 },
{ -55194, 10, -4 },
{ 34806, 10, -4 },
{ 14806, 10, -4 },
{ 29806, 10, -4 },
{ 19806, 10, -4 },
{ 29806, 10, -4 },
{ 19806, 10, -4 },
{ -10194, 10, -4 },
{ 4806, 10, -4 },
{ -25194, 10, -4 },
{ -15194, 10, -4 },
{ -15194, 10, -4 },
{ -30194, 10, -4 },
{ -25194, 10, -4 },
{ -30194, 10, -4 },
{ 50684, 10, -4 },
{ -40194, 10, -4 },
{ 60194, 10, -4 },
{ -45194, 10, -4 },
{ -40194, 10, -4 },
{ -45194, 10, -4 },
{ -55194, 10, -4 },
{ -60194, 10, -4 },
{ 16706, 10, -4 },
{ 32906, 10, -4 },
{ 16706, 10, -4 },
{ 2906, 10, -4 },
{ -12094, 10, -4 },
{ -12094, 10, -4 },
{ -36394, 10, -4 },
{ -28294, 10, -4 },
{ -27094, 10, -4 },
{ 48768, 10, -4 },
{ -43294, 10, -4 },
{ 6521, 10, -3 },
{ -33994, 10, -4 },
{ -42094, 10, -4 },
{ -58294, 10, -4 },
{ -66394, 10, -4 }
},
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 {
4,
4,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
14,
16,
16,
18,
18,
20,
21,
27,
28,
29,
30
},
aid2 {
7,
24,
26,
24,
26,
27,
31,
12,
14,
13,
15,
13,
15,
19,
20,
19,
21,
22,
22,
28,
29,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 654, 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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000001600000003C60
8000000000000001F400001E001C0000000C08C19E043DD096D85000AB033577770092842B3582
A03DD8213874DA8868F2C09D91942108689482C8C9A71C89009E08000040000000201000008000
000040000000000000'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 "3-nitro-N-[3-[(E)-2-(2-pyridyl)vinyl]phenyl]-4-(1,2,4-tria
zol-1-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 "3-nitro-N-[3-[(E)-2-(2-pyridinyl)ethenyl]phenyl]-4-(1,2,4-
triazol-1-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 "3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phen
yl]-4-(1,2,4-triazol-1-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 "3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-t
riazol-1-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 "3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-t
riazol-1-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 "3-nitro-N-[3-[(E)-2-(2-pyridyl)vinyl]phenyl]-4-(1,2,4-tria
zol-1-yl)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/C22H16N6O3/c29-22(17-8-10-20(21(13-17)28(30)31)27
-15-23-14-25-27)26-19-6-3-4-16(12-19)7-9-18-5-1-2-11-24-18/h1-15H,(H,26,29)/b9
-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZODUYYZWTJMKLK-VQHVLOKHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "412.12838839"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H16N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.4"
},
{
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=NC(=C1)C=CC2=CC(=CC=C2)NC(=O)C3=CC(=C(C=C3)N4C=NC=N4
)[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=NC(=C1)/C=C/C2=CC(=CC=C2)NC(=O)C3=CC(=C(C=C3)N4C=NC=
N4)[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 { 119, 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 "412.12838839"
}
},
count {
heavy-atom 31,
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
}
}
}