PC-Compounds ::= {
{
id {
id cid 46496200
},
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,
5,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
14,
15,
7,
14,
30,
6,
15,
38,
20,
22,
26,
9,
10,
9,
11,
15,
28,
13,
29,
13,
31,
14,
16,
17,
32,
18,
33,
19,
34,
21,
35,
21,
36,
23,
26,
37,
24,
27,
25,
39,
25,
40,
41,
42,
43,
44,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 4,
right 26,
rtop 20,
rbottom 42,
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 {
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 66592, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 5135, 10, -3 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 25, 10, -1 },
{ -0, 10, 0 },
{ 25, 10, -1 },
{ -15, 10, -1 },
{ -45, 10, -1 },
{ -2, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ -0, 10, 0 },
{ 3, 10, 0 },
{ -5, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -35, 10, -1 },
{ 6, 10, 0 },
{ -5, 10, 0 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ -6, 10, 0 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ -112, 10, -2 },
{ -31, 10, -2 },
{ 419, 10, -2 },
{ 419, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 662, 10, -2 },
{ -181, 10, -2 },
{ -238, 10, -2 },
{ -481, 10, -2 },
{ -319, 10, -2 },
{ -331, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
10,
11,
12,
12,
16,
17,
18,
19,
20,
22,
23,
24
},
aid2 {
20,
22,
9,
10,
9,
11,
13,
13,
16,
17,
18,
19,
21,
21,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 53, 10, 1 }
},
{
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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07BB0000000000000000000000000000000000000003C60
8000000000000001D000001E00180000000C08C19E0432C092EA1000A803357354009280202502
201A98213064D80820F2C09591842108609C00C8C9871C88008E00000040000000000000008000
000000000000000000'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-benzamido-N-[(E)-(6-methyl-2-pyridyl)methyleneamino]benz
amide"
},
{
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-benzamido-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]
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-benzamido-N-[(E)-(6-methylpyridin-2-yl)met
hylideneamino]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-benzamido-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]
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-benzamido-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]
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-benzamido-N-[(E)-(6-methyl-2-pyridyl)methyleneamino]benz
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H18N4O2/c1-15-7-5-12-19(23-15)14-22-25-21(27)1
7-10-6-11-18(13-17)24-20(26)16-8-3-2-4-9-16/h2-14H,1H3,(H,24,26)(H,25,27)/b22-
14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HOBVZSVTEAEPHS-HYARGMPZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "358.14297583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H18N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC(=CC=C1)C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC(=CC=C1)/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 834, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
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
}
}
}