PC-Compounds ::= {
{
id {
id cid 53383241
},
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,
52,
53,
54,
55,
56
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
10,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34
},
aid2 {
11,
13,
7,
9,
13,
8,
10,
11,
16,
37,
30,
31,
8,
11,
35,
12,
10,
14,
15,
19,
20,
17,
18,
36,
21,
38,
22,
39,
40,
25,
26,
21,
41,
23,
42,
24,
43,
44,
28,
29,
27,
45,
27,
46,
30,
47,
31,
48,
49,
32,
50,
33,
51,
52,
53,
34,
54,
34,
55,
56
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 11,
below 35,
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,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 68982, 10, -4 },
{ 2068, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 78981, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 83981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 2934, 10, -3 },
{ 81301, 10, -4 },
{ 93981, 10, -4 },
{ 78982, 10, -4 },
{ 2934, 10, -3 },
{ 2068, 10, -3 },
{ 98981, 10, -4 },
{ 83982, 10, -4 },
{ 93981, 10, -4 },
{ 55321, 10, -4 },
{ 29132, 10, -4 },
{ 65881, 10, -4 },
{ 29132, 10, -4 },
{ 84807, 10, -4 },
{ 77904, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 14643, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 },
{ 43369, 10, -4 },
{ 2934, 10, -3 },
{ 86671, 10, -4 },
{ 97081, 10, -4 },
{ 72782, 10, -4 },
{ 2934, 10, -3 },
{ 1531, 10, -3 },
{ 105181, 10, -4 },
{ 80882, 10, -4 },
{ 97081, 10, -4 }
},
y {
{ 4821, 10, -4 },
{ -1518, 10, -3 },
{ -179, 10, -4 },
{ 1982, 10, -3 },
{ -8839, 10, -4 },
{ -2518, 10, -3 },
{ 4821, 10, -4 },
{ 1482, 10, -3 },
{ 4821, 10, -4 },
{ 1482, 10, -3 },
{ -179, 10, -4 },
{ 1982, 10, -3 },
{ -1018, 10, -3 },
{ -526, 10, -4 },
{ 20167, 10, -4 },
{ -884, 10, -3 },
{ -1518, 10, -3 },
{ 4612, 10, -4 },
{ 1482, 10, -3 },
{ 2982, 10, -3 },
{ 15029, 10, -4 },
{ -175, 10, -2 },
{ 1982, 10, -3 },
{ 3482, 10, -3 },
{ -2518, 10, -3 },
{ -1018, 10, -3 },
{ 2982, 10, -3 },
{ -175, 10, -2 },
{ -2616, 10, -3 },
{ -3018, 10, -3 },
{ -1518, 10, -3 },
{ -2616, 10, -3 },
{ -3482, 10, -3 },
{ -3482, 10, -3 },
{ -1379, 10, -4 },
{ -6726, 10, -4 },
{ -14209, 10, -4 },
{ 26367, 10, -4 },
{ -6719, 10, -4 },
{ -2734, 10, -4 },
{ 1492, 10, -4 },
{ 8621, 10, -4 },
{ 3292, 10, -3 },
{ 18149, 10, -4 },
{ 1672, 10, -3 },
{ 4102, 10, -3 },
{ -2828, 10, -3 },
{ -3979, 10, -4 },
{ 3292, 10, -3 },
{ -12131, 10, -4 },
{ -2616, 10, -3 },
{ -3638, 10, -3 },
{ -1208, 10, -3 },
{ -2616, 10, -3 },
{ -40189, 10, -4 },
{ -4019, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
9,
9,
10,
12,
12,
14,
15,
17,
17,
18,
19,
20,
22,
22,
23,
24,
25,
26,
28,
29,
32,
33
},
aid2 {
30,
31,
11,
10,
14,
15,
19,
20,
18,
21,
25,
26,
21,
23,
24,
28,
29,
27,
27,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 735, 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 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 '00000371E07BB0000000000000000000000000000000000000003C60
C102000000000081D400001E00100000000C28C19A043CC093C81000A803357754008280203502
2008D8A1B874D80860F2C095B1942108609600C8C9871C88808E00000000000000200000000000
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 "N-benzyl-3-phenyl-1-(pyridine-4-carbonyl)-2H-quinoxaline-2
-carboxamide"
},
{
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 "1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-(phenylmethyl)-2H-q
uinoxaline-2-carboxamide"
},
{
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 "N-benzyl-3-phenyl-1-(pyridine-4-carbonyl)-2H
-quinoxaline-2-carboxamide"
},
{
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 "N-benzyl-3-phenyl-1-(pyridine-4-carbonyl)-2H-quinoxaline-2
-carboxamide"
},
{
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-phenyl-N-(phenylmethyl)-1-pyridin-4-ylcarbonyl-2H-quinox
aline-2-carboxamide"
},
{
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-benzyl-1-isonicotinoyl-3-phenyl-2H-quinoxaline-2-carboxa
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H22N4O2/c33-27(30-19-20-9-3-1-4-10-20)26-25(21
-11-5-2-6-12-21)31-23-13-7-8-14-24(23)32(26)28(34)22-15-17-29-18-16-22/h1-18,2
6H,19H2,(H,30,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PYSIMFPKYAMHTL-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 { 41, 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 "446.17427596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H22N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.5"
},
{
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=C(C=C1)CNC(=O)C2C(=NC3=CC=CC=C3N2C(=O)C4=CC=NC=C4)C5
=CC=CC=C5"
},
{
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=C(C=C1)CNC(=O)C2C(=NC3=CC=CC=C3N2C(=O)C4=CC=NC=C4)C5
=CC=CC=C5"
},
{
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 { 747, 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 "446.17427596"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}