PC-Compounds ::= {
{
id {
id cid 69354486
},
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,
48,
49,
50,
51
},
element {
o,
o,
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,
c,
h,
h,
h,
h,
h,
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,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28
},
aid2 {
12,
14,
6,
12,
31,
7,
14,
32,
19,
28,
8,
10,
29,
9,
11,
30,
15,
16,
17,
18,
33,
34,
35,
36,
37,
38,
13,
20,
23,
19,
21,
39,
22,
40,
24,
41,
25,
42,
20,
43,
26,
44,
26,
45,
28,
46,
27,
47,
27,
48,
49,
50,
51
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 8,
bottom 10,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 9,
bottom 11,
below 30,
parity any,
type tetrahedral
}
},
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,
48,
49,
50,
51
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 40611, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 68671, 10, -4 }
},
y {
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 1, 10, 0 },
{ -55, 10, -1 },
{ -4, 10, 0 },
{ 55, 10, -1 },
{ -5, 10, 0 },
{ 5, 10, -1 },
{ 188, 10, -2 },
{ -319, 10, -2 },
{ 231, 10, -2 },
{ -219, 10, -2 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ -34631, 10, -4 },
{ -431, 10, -2 },
{ -45369, 10, -4 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ -531, 10, -2 },
{ -288, 10, -2 },
{ -81, 10, -2 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 162, 10, -2 },
{ -612, 10, -2 },
{ -369, 10, -2 },
{ 612, 10, -2 },
{ -531, 10, -2 },
{ 81, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
8,
8,
9,
9,
13,
13,
15,
16,
17,
18,
19,
21,
22,
23,
24,
25
},
aid2 {
19,
28,
10,
11,
15,
16,
17,
18,
20,
23,
21,
22,
24,
25,
20,
26,
26,
28,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 512, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000C28C19E043E8092C81000A803357754008280203702
2008D8A1B864D8086072C095B1942108609600C8C9871C8B800E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2,N4-bis(1-phenylethyl)pyridine-2,4-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2,N4-bis(1-phenylethyl)pyridine-2,4-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-N,4-N-bis(1-phenylethyl)pyridine-2,4-dicar
boxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-N,4-N-bis(1-phenylethyl)pyridine-2,4-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2,N4-bis(1-phenylethyl)pyridine-2,4-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N'-bis(1-phenylethyl)lutidinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H23N3O2/c1-16(18-9-5-3-6-10-18)25-22(27)20-13-
14-24-21(15-20)23(28)26-17(2)19-11-7-4-8-12-19/h3-17H,1-2H3,(H,25,27)(H,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QHJQIDSQDBSDMS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "373.17902698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H23N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C1=CC=CC=C1)NC(=O)C2=CC(=NC=C2)C(=O)NC(C)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C1=CC=CC=C1)NC(=O)C2=CC(=NC=C2)C(=O)NC(C)C3=CC=CC=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 711, 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 "373.17902698"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}