PC-Compounds ::= {
{
id {
id cid 70348567
},
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
},
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,
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,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26
},
aid2 {
12,
13,
10,
12,
30,
11,
13,
31,
17,
25,
18,
26,
9,
12,
14,
9,
13,
15,
27,
17,
19,
18,
20,
16,
28,
16,
29,
32,
21,
22,
23,
33,
24,
34,
35,
36,
37,
38,
39,
40,
25,
41,
26,
42,
43,
44
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 57932, 10, -4 },
{ 2866, 10, -3 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 57932, 10, -4 },
{ 14631, 10, -4 },
{ 71962, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 425, 10, -2 },
{ -475, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -475, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -237, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ -156, 10, -2 },
{ 294, 10, -2 },
{ -213, 10, -2 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 },
{ -52869, 10, -4 },
{ -506, 10, -2 },
{ -42131, 10, -4 },
{ 456, 10, -2 },
{ -294, 10, -2 },
{ 537, 10, -2 },
{ -456, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
10,
10,
11,
11,
14,
15,
19,
20,
23,
24
},
aid2 {
17,
25,
18,
26,
9,
14,
9,
15,
17,
19,
18,
20,
16,
16,
23,
24,
25,
26
}
}
}
}
}
},
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 { 456, 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 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 4
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C58
8000000000000001F000001E00100000000C08C19E043EC092C81000A803357754008280203512
2008D8213874D80860F2C09591942108609400C8C987188B408E00000200000000000000040000
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 "N1,N3-bis(2-methyl-3-pyridyl)benzene-1,3-dicarboxamide"
},
{
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 "N1,N3-bis(2-methyl-3-pyridinyl)benzene-1,3-dicarboxamide"
},
{
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 "1-N,3-N-bis(2-methylpyridin-3-yl)benzene-1,3
-dicarboxamide"
},
{
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 "1-N,3-N-bis(2-methylpyridin-3-yl)benzene-1,3-dicarboxamide"
},
{
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 "N1,N3-bis(2-methylpyridin-3-yl)benzene-1,3-dicarboxamide"
},
{
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 "N,N'-bis(2-methyl-3-pyridyl)isophthalamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H18N4O2/c1-13-17(8-4-10-21-13)23-19(25)15-6-3-
7-16(12-15)20(26)24-18-9-5-11-22-14(18)2/h3-12H,1-2H3,(H,23,25)(H,24,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SIEMHCTZDXVJEB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "346.14297583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC=N1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(N=CC=C3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC=N1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(N=CC=C3)C"
},
{
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 { 84, 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 "346.14297583"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}