PC-Compounds ::= {
{
id {
id cid 53383240
},
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
},
element {
o,
o,
o,
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
33
},
aid2 {
20,
27,
21,
27,
14,
15,
32,
33,
9,
11,
15,
10,
13,
14,
26,
39,
10,
14,
34,
12,
13,
16,
17,
18,
19,
25,
23,
35,
20,
36,
22,
37,
24,
38,
21,
22,
40,
24,
41,
42,
43,
44,
45,
28,
29,
46,
47,
30,
48,
31,
49,
32,
50,
32,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 14,
below 34,
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
},
conformers {
{
x {
{ 74733, 10, -4 },
{ 88672, 10, -4 },
{ 72641, 10, -4 },
{ 49668, 10, -4 },
{ 106793, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 67402, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 43241, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 33392, 10, -4 },
{ 77249, 10, -4 },
{ 8462, 10, -3 },
{ 80669, 10, -4 },
{ 83677, 10, -4 },
{ 90517, 10, -4 },
{ 93525, 10, -4 },
{ 96945, 10, -4 },
{ 110214, 10, -4 },
{ 55321, 10, -4 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 72641, 10, -4 },
{ 29132, 10, -4 },
{ 63416, 10, -4 },
{ 86671, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 32316, 10, -4 },
{ 27286, 10, -4 },
{ 34469, 10, -4 },
{ 90516, 10, -4 },
{ 83333, 10, -4 },
{ 76684, 10, -4 },
{ 81556, 10, -4 },
{ 92638, 10, -4 },
{ 9751, 10, -3 },
{ 104387, 10, -4 },
{ 112334, 10, -4 },
{ 11604, 10, -3 }
},
y {
{ 34714, 10, -4 },
{ 26666, 10, -4 },
{ -5004, 10, -4 },
{ -27062, 10, -4 },
{ -26347, 10, -4 },
{ -10004, 10, -4 },
{ 9996, 10, -4 },
{ -19401, 10, -4 },
{ -5004, 10, -4 },
{ 4996, 10, -4 },
{ -5004, 10, -4 },
{ 9996, 10, -4 },
{ 4996, 10, -4 },
{ -10004, 10, -4 },
{ -19402, 10, -4 },
{ -10351, 10, -4 },
{ 19996, 10, -4 },
{ 4996, 10, -4 },
{ 10342, 10, -4 },
{ 24996, 10, -4 },
{ 19996, 10, -4 },
{ 9996, 10, -4 },
{ -5213, 10, -4 },
{ 5204, 10, -4 },
{ -21138, 10, -4 },
{ -21138, 10, -4 },
{ 35744, 10, -4 },
{ -30535, 10, -4 },
{ -13477, 10, -4 },
{ -32271, 10, -4 },
{ -15214, 10, -4 },
{ -24611, 10, -4 },
{ -35744, 10, -4 },
{ -11204, 10, -4 },
{ -16551, 10, -4 },
{ 23096, 10, -4 },
{ -1204, 10, -4 },
{ 16542, 10, -4 },
{ -24151, 10, -4 },
{ 6896, 10, -4 },
{ -8333, 10, -4 },
{ 8324, 10, -4 },
{ -15032, 10, -4 },
{ -22215, 10, -4 },
{ -27244, 10, -4 },
{ 37662, 10, -4 },
{ 41809, 10, -4 },
{ -35284, 10, -4 },
{ -7651, 10, -4 },
{ -38097, 10, -4 },
{ -10464, 10, -4 },
{ -37865, 10, -4 },
{ -4157, 10, -3 },
{ -33624, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
11,
11,
12,
12,
13,
16,
17,
18,
19,
20,
21,
23,
26,
26,
28,
29,
30,
31
},
aid2 {
14,
13,
16,
17,
18,
19,
23,
20,
22,
24,
21,
22,
24,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 765, 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 '00000371E07B38000000000000000000000000000001200000003060
C1000000000048815000001E00100000000C2CC1980732CE83C00400A803257254008208002122
00088801BEFC981D66B2C4B1BBB4302A64D611CEE807B8D8B38E20400100000040204080020000
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 "1-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2H-q
uinoxaline-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-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-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 "1-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxypheny
l)-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 "1-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2H-q
uinoxaline-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-(1,3-benzodioxol-5-yl)-1-ethanoyl-N-(4-methoxyphenyl)-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 "1-acetyl-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2H-q
uinoxaline-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/C25H21N3O5/c1-15(29)28-20-6-4-3-5-19(20)27-23(16-
7-12-21-22(13-16)33-14-32-21)24(28)25(30)26-17-8-10-18(31-2)11-9-17/h3-13,24H,
14H2,1-2H3,(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JJUSXWRRBZLTTC-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 { 34, 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 "443.14812078"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H21N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "443.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1C(C(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=
C(C=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1C(C(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=
C(C=C5)OC"
},
{
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 { 895, 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 "443.14812078"
}
},
count {
heavy-atom 33,
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
}
}
}