PC-Compounds ::= {
{
id {
id cid 53383237
},
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,
57,
58,
59
},
element {
o,
o,
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,
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,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37
},
aid2 {
13,
25,
31,
15,
27,
32,
9,
11,
15,
10,
12,
13,
18,
40,
35,
37,
10,
13,
38,
14,
12,
16,
17,
21,
22,
19,
20,
39,
23,
41,
24,
26,
33,
35,
23,
42,
29,
43,
30,
44,
45,
25,
46,
27,
28,
47,
28,
48,
34,
49,
34,
50,
32,
51,
52,
53,
54,
36,
55,
56,
57,
37,
58,
59
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 10,
bottom 13,
below 38,
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,
57,
58,
59
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 99049, 10, -4 },
{ 55321, 10, -4 },
{ 109396, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 68982, 10, -4 },
{ 2934, 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 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 83981, 10, -4 },
{ 93981, 10, -4 },
{ 83981, 10, -4 },
{ 98981, 10, -4 },
{ 93981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 109465, 10, -4 },
{ 114673, 10, -4 },
{ 2934, 10, -3 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 2068, 10, -3 },
{ 2068, 10, -3 },
{ 55321, 10, -4 },
{ 29132, 10, -4 },
{ 65881, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 58612, 10, -4 },
{ 72641, 10, -4 },
{ 14643, 10, -4 },
{ 80881, 10, -4 },
{ 80881, 10, -4 },
{ 97081, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 },
{ 108357, 10, -4 },
{ 115286, 10, -4 },
{ 119433, 10, -4 },
{ 119402, 10, -4 },
{ 2934, 10, -3 },
{ 86671, 10, -4 },
{ 43369, 10, -4 },
{ 1531, 10, -3 },
{ 1531, 10, -3 }
},
y {
{ 25, 10, -2 },
{ -2892, 10, -3 },
{ -175, 10, -2 },
{ -11, 10, -1 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -1116, 10, -3 },
{ -325, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ -2847, 10, -4 },
{ 17847, 10, -4 },
{ -1116, 10, -3 },
{ -175, 10, -2 },
{ 2292, 10, -4 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 12708, 10, -4 },
{ -1982, 10, -3 },
{ -1982, 10, -3 },
{ -25, 10, -2 },
{ -1116, 10, -3 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -29001, 10, -4 },
{ -1998, 10, -3 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -37, 10, -2 },
{ -9046, 10, -4 },
{ -1653, 10, -3 },
{ 24046, 10, -4 },
{ -829, 10, -4 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ 15829, 10, -4 },
{ -2519, 10, -3 },
{ 2869, 10, -4 },
{ 2869, 10, -4 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ -35101, 10, -4 },
{ -31136, 10, -4 },
{ -23953, 10, -4 },
{ -1597, 10, -3 },
{ -63, 10, -2 },
{ 306, 10, -2 },
{ -306, 10, -2 },
{ -144, 10, -2 },
{ -306, 10, -2 }
},
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 {
8,
8,
9,
11,
11,
12,
14,
14,
16,
17,
18,
18,
19,
19,
20,
21,
22,
24,
25,
26,
27,
29,
30,
33,
36
},
aid2 {
35,
37,
13,
12,
16,
17,
21,
22,
20,
23,
24,
26,
33,
35,
23,
29,
30,
25,
27,
28,
28,
34,
34,
36,
37
}
}
}
}
}
},
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 { 859, 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 6
},
{
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 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 '00000371E07BB8000000000000000000000000000000000000003C68
C102000000000091D400001E00100000000C2CE19A063CC693C81400A803357754008288203522
2008D821BEFCD80D66FAC4F5BB9639AAE6D619CAE9C7B8D9838E00400002000040200080000400
008040000000000000'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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-1-(pyridine-
3-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 "N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[oxo(3-pyridinyl)me
thyl]-3-phenyl-2H-quinoxaline-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-1-(py
ridine-3-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-1-(pyridine-
3-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 "N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-1-pyridin-3-
ylcarbonyl-2H-quinoxaline-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-nicotinoyl-3-phenyl
-2H-quinoxaline-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H22N4O4/c34-28(31-21-12-13-24-25(17-21)37-16-1
5-36-24)27-26(19-7-2-1-3-8-19)32-22-10-4-5-11-23(22)33(27)29(35)20-9-6-14-30-1
8-20/h1-14,17-18,27H,15-16H2,(H,31,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UANIUQKNSAAYNX-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 { 39, 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 "490.16410520"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H22N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "490.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=C(O1)C=CC(=C2)NC(=O)C3C(=NC4=CC=CC=C4N3C(=O)C5=CN=C
C=C5)C6=CC=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=C(O1)C=CC(=C2)NC(=O)C3C(=NC4=CC=CC=C4N3C(=O)C5=CN=C
C=C5)C6=CC=CC=C6"
},
{
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 { 931, 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 "490.16410520"
}
},
count {
heavy-atom 37,
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
}
}
}