PC-Compounds ::= {
{
id {
id cid 40798966
},
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
},
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,
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,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
12,
18,
7,
8,
12,
9,
13,
17,
18,
44,
22,
31,
11,
33,
34,
13,
16,
10,
12,
14,
35,
36,
15,
37,
38,
19,
18,
39,
40,
23,
24,
20,
41,
22,
25,
42,
21,
43,
21,
45,
46,
28,
26,
47,
27,
48,
49,
50,
51,
29,
52,
29,
53,
30,
54,
55,
32,
56,
32,
57,
58
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 5,
top 22,
bottom 25,
below 42,
parity clockwise,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 29132, 10, -4 },
{ 75932, 10, -4 },
{ 29132, 10, -4 },
{ 67272, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 95331, 10, -4 },
{ 55321, 10, -4 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 }
},
y {
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -425, 10, -2 },
{ -17847, 10, -4 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 2847, 10, -4 },
{ -12708, 10, -4 },
{ -2292, 10, -4 },
{ 425, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ 475, 10, -2 },
{ -625, 10, -2 },
{ 575, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ -33577, 10, -4 },
{ -26674, 10, -4 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -24046, 10, -4 },
{ 356, 10, -2 },
{ 9046, 10, -4 },
{ 306, 10, -2 },
{ -15829, 10, -4 },
{ 829, 10, -4 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 },
{ -606, 10, -2 },
{ -606, 10, -2 },
{ 444, 10, -2 },
{ -687, 10, -2 },
{ 606, 10, -2 },
{ 606, 10, -2 },
{ 687, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6,
8,
8,
9,
13,
15,
15,
16,
17,
19,
20,
22,
23,
24,
26,
27,
28,
30,
31
},
aid2 {
8,
12,
9,
13,
22,
31,
13,
16,
12,
19,
23,
24,
20,
5,
21,
21,
28,
26,
27,
29,
29,
30,
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 { 673, 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 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 '00000371E07BB0000000000000000000000000000000000000003C60
8100000000000081D000001E00100000000C28C19E043EC093C81000A803357754008280203102
2008D8A13874980860F2C09191942008609600C8C8071883800E00000000000000200000000000
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 "3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-[(1R)-1-(2-py
ridyl)ethyl]propanamide"
},
{
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 "3-[3-oxo-4-(2-phenylethyl)-2-quinoxalinyl]-N-[(1R)-1-(2-py
ridinyl)ethyl]propanamide"
},
{
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 "3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-[(1
R)-1-pyridin-2-ylethyl]propanamide"
},
{
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 "3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]-N-[(1R)-1-pyrid
in-2-ylethyl]propanamide"
},
{
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-[3-oxidanylidene-4-(2-phenylethyl)quinoxalin-2-yl]-N-[(1
R)-1-pyridin-2-ylethyl]propanamide"
},
{
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 "3-(3-keto-4-phenethyl-quinoxalin-2-yl)-N-[(1R)-1-(2-pyridy
l)ethyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H26N4O2/c1-19(21-11-7-8-17-27-21)28-25(31)15-1
4-23-26(32)30(18-16-20-9-3-2-4-10-20)24-13-6-5-12-22(24)29-23/h2-13,17,19H,14-
16,18H2,1H3,(H,28,31)/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LHZXBQJHERRJQA-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "426.20557608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H26N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "426.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=N1)NC(=O)CCC2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](C1=CC=CC=N1)NC(=O)CCC2=NC3=CC=CC=C3N(C2=O)CCC4=CC=C
C=C4"
},
{
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 "426.20557608"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}