PC-Compounds ::= {
{
id {
id cid 46496300
},
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 {
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
20,
22,
22,
22,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
10,
21,
9,
10,
28,
5,
21,
40,
23,
26,
27,
8,
10,
11,
15,
18,
13,
14,
19,
29,
16,
17,
21,
16,
30,
17,
31,
20,
32,
33,
34,
35,
36,
37,
20,
38,
39,
23,
24,
25,
41,
26,
42,
27,
43,
44,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 4,
right 23,
rtop 22,
rbottom 41,
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 {
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 275, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -625, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 575, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ 306, 10, -2 },
{ 444, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 606, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 37131, 10, -4 },
{ 394, 10, -2 },
{ 47869, 10, -4 },
{ 606, 10, -2 },
{ 687, 10, -2 },
{ -144, 10, -2 },
{ -294, 10, -2 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ -606, 10, -2 },
{ -606, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
9,
9,
11,
12,
12,
13,
14,
15,
19,
22,
22,
24,
25
},
aid2 {
26,
27,
8,
11,
15,
13,
14,
19,
16,
17,
16,
17,
20,
20,
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 { 522, 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 '00000371E07BB0000000000000000000000000000000000000003C60
8000000000000001D000001E00180000000C08C19A043EC092EA1000A802357754009280203502
201AD8213864D80820F2C09591842108609C00C8C9871889809E88000000001000001000000000
200000000000000000'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-methyl-N-[4-[[(E)-4-pyridylmethyleneamino]carbamoyl]phen
yl]benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-methyl-N-[4-[oxo-[(2E)-2-(pyridin-4-ylmethylidene)hydraz
inyl]methyl]phenyl]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-methyl-N-[4-[[(E)-pyridin-4-ylmethylidenea
mino]carbamoyl]phenyl]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-methyl-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl
]phenyl]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-methyl-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl
]phenyl]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-methyl-N-[4-[[(E)-4-pyridylmethyleneamino]carbamoyl]phen
yl]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/C21H18N4O2/c1-15-4-2-3-5-19(15)21(27)24-18-8-6-17
(7-9-18)20(26)25-23-14-16-10-12-22-13-11-16/h2-14H,1H3,(H,24,27)(H,25,26)/b23-
14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PFAKSPGGEJBMEQ-OEAKJJBVSA-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 "358.14297583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H18N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)NN=CC3=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 "CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N/N=C/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 "358.14297583"
}
},
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
}
}
}