PC-Compounds ::= {
{
id {
id cid 53383257
},
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,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
12,
14,
31,
35,
32,
36,
33,
37,
9,
11,
14,
10,
13,
12,
17,
41,
10,
12,
38,
15,
13,
18,
19,
16,
22,
23,
20,
39,
40,
25,
26,
42,
21,
43,
24,
44,
29,
30,
24,
45,
27,
46,
28,
47,
48,
49,
50,
51,
52,
53,
54,
31,
57,
31,
58,
33,
55,
32,
56,
34,
34,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 12,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 89206, 10, -4 },
{ 66232, 10, -4 },
{ 106526, 10, -4 },
{ 55972, 10, -4 },
{ 2342, 10, -3 },
{ 63225, 10, -4 },
{ 63225, 10, -4 },
{ 83966, 10, -4 },
{ 71885, 10, -4 },
{ 71885, 10, -4 },
{ 54564, 10, -4 },
{ 80545, 10, -4 },
{ 54564, 10, -4 },
{ 59805, 10, -4 },
{ 80545, 10, -4 },
{ 49957, 10, -4 },
{ 93814, 10, -4 },
{ 45625, 10, -4 },
{ 45625, 10, -4 },
{ 46537, 10, -4 },
{ 36564, 10, -4 },
{ 80545, 10, -4 },
{ 89206, 10, -4 },
{ 36564, 10, -4 },
{ 97234, 10, -4 },
{ 100241, 10, -4 },
{ 89206, 10, -4 },
{ 97866, 10, -4 },
{ 36688, 10, -4 },
{ 52965, 10, -4 },
{ 97866, 10, -4 },
{ 49545, 10, -4 },
{ 33268, 10, -4 },
{ 39696, 10, -4 },
{ 106526, 10, -4 },
{ 52552, 10, -4 },
{ 2, 10, 0 },
{ 71885, 10, -4 },
{ 49957, 10, -4 },
{ 43851, 10, -4 },
{ 79981, 10, -4 },
{ 89828, 10, -4 },
{ 45697, 10, -4 },
{ 45697, 10, -4 },
{ 31207, 10, -4 },
{ 75176, 10, -4 },
{ 89206, 10, -4 },
{ 31207, 10, -4 },
{ 91408, 10, -4 },
{ 99354, 10, -4 },
{ 10306, 10, -3 },
{ 104991, 10, -4 },
{ 104227, 10, -4 },
{ 95492, 10, -4 },
{ 32703, 10, -4 },
{ 59071, 10, -4 },
{ 89206, 10, -4 },
{ 103235, 10, -4 },
{ 37576, 10, -4 },
{ 112726, 10, -4 },
{ 106526, 10, -4 },
{ 100326, 10, -4 },
{ 46726, 10, -4 },
{ 50431, 10, -4 },
{ 58378, 10, -4 },
{ 14174, 10, -4 },
{ 1788, 10, -3 },
{ 25826, 10, -4 }
},
y {
{ 9823, 10, -4 },
{ -12235, 10, -4 },
{ 39822, 10, -4 },
{ -40426, 10, -4 },
{ -28578, 10, -4 },
{ 4823, 10, -4 },
{ 24822, 10, -4 },
{ -4574, 10, -4 },
{ 9823, 10, -4 },
{ 19822, 10, -4 },
{ 9823, 10, -4 },
{ 4823, 10, -4 },
{ 19822, 10, -4 },
{ -4575, 10, -4 },
{ 24822, 10, -4 },
{ -6311, 10, -4 },
{ -6311, 10, -4 },
{ 4476, 10, -4 },
{ 25169, 10, -4 },
{ -15708, 10, -4 },
{ 9614, 10, -4 },
{ 34822, 10, -4 },
{ 19822, 10, -4 },
{ 20031, 10, -4 },
{ -15708, 10, -4 },
{ 135, 10, -3 },
{ 39822, 10, -4 },
{ 24822, 10, -4 },
{ -17445, 10, -4 },
{ -23369, 10, -4 },
{ 34822, 10, -4 },
{ -32766, 10, -4 },
{ -26842, 10, -4 },
{ -34502, 10, -4 },
{ 49822, 10, -4 },
{ -49822, 10, -4 },
{ -37975, 10, -4 },
{ 3623, 10, -4 },
{ -111, 10, -4 },
{ -5235, 10, -4 },
{ -9324, 10, -4 },
{ -1106, 10, -3 },
{ -1724, 10, -4 },
{ 31369, 10, -4 },
{ 6494, 10, -4 },
{ 37922, 10, -4 },
{ 13622, 10, -4 },
{ 23151, 10, -4 },
{ -17828, 10, -4 },
{ -21534, 10, -4 },
{ -13587, 10, -4 },
{ -2636, 10, -4 },
{ 6099, 10, -4 },
{ 5335, 10, -4 },
{ -12695, 10, -4 },
{ -22292, 10, -4 },
{ 46022, 10, -4 },
{ 21722, 10, -4 },
{ -40328, 10, -4 },
{ 49822, 10, -4 },
{ 56022, 10, -4 },
{ 49822, 10, -4 },
{ -47702, 10, -4 },
{ -55649, 10, -4 },
{ -51943, 10, -4 },
{ -35854, 10, -4 },
{ -43801, 10, -4 },
{ -40095, 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,
13,
15,
15,
18,
19,
20,
20,
21,
22,
23,
27,
28,
29,
30,
32,
33
},
aid2 {
12,
13,
18,
19,
22,
23,
21,
24,
29,
30,
24,
27,
28,
31,
31,
33,
32,
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 { 797, 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 8
},
{
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 '00000371E07B38000000000000000000000000000000000000003060
C1000000000000815000001E00100000000C2CC1980632C683C00400A803257254008208002122
00088881BE7C980C67B2C4B5BB94302865D615C8E80798FCBECE20000108000000204000021000
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 "1-[2-(3,5-dimethoxyphenyl)acetyl]-N-isopropyl-3-(4-methoxy
phenyl)-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-[2-(3,5-dimethoxyphenyl)-1-oxoethyl]-3-(4-methoxyphenyl)
-N-propan-2-yl-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 "1-[2-(3,5-dimethoxyphenyl)acetyl]-3-(4-methoxyphenyl)-N
-propan-2-yl-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-[2-(3,5-dimethoxyphenyl)acetyl]-3-(4-methoxyphenyl)-N-pr
opan-2-yl-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 "1-[2-(3,5-dimethoxyphenyl)ethanoyl]-3-(4-methoxyphenyl)-N-
propan-2-yl-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-[2-(3,5-dimethoxyphenyl)acetyl]-N-isopropyl-3-(4-methoxy
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/C29H31N3O5/c1-18(2)30-29(34)28-27(20-10-12-21(35-
3)13-11-20)31-24-8-6-7-9-25(24)32(28)26(33)16-19-14-22(36-4)17-23(15-19)37-5/h
6-15,17-18,28H,16H2,1-5H3,(H,30,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZTZBCIYMBVKRSQ-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 { 44, 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 "501.22637110"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H31N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)CC3=CC(=CC(=C3)OC)OC)C4
=CC=C(C=C4)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(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)CC3=CC(=CC(=C3)OC)OC)C4
=CC=C(C=C4)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 "501.22637110"
}
},
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
}
}
}