PC-Compounds ::= {
{
id {
id cid 53383140
},
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
},
element {
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,
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,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
11,
11,
12,
13,
13,
13,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
10,
12,
9,
11,
12,
10,
13,
35,
14,
15,
7,
8,
9,
29,
8,
30,
31,
32,
33,
10,
34,
14,
16,
15,
17,
18,
19,
20,
21,
22,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
23,
46,
24,
25,
23,
47,
48,
26,
49,
27,
50,
28,
51,
28,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 6,
bottom 10,
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
},
conformers {
{
x {
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 60321, 10, -4 },
{ 65321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 2068, 10, -3 },
{ 3434, 10, -3 },
{ 2434, 10, -3 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 56925, 10, -4 },
{ 55571, 10, -4 },
{ 6507, 10, -3 },
{ 71147, 10, -4 },
{ 66397, 10, -4 },
{ 41291, 10, -4 },
{ 43369, 10, -4 },
{ 29132, 10, -4 },
{ 1758, 10, -3 },
{ 1531, 10, -3 },
{ 2378, 10, -3 },
{ 2897, 10, -3 },
{ 3744, 10, -3 },
{ 39709, 10, -4 },
{ 29709, 10, -4 },
{ 2124, 10, -3 },
{ 1897, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 }
},
y {
{ -817, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -2317, 10, -3 },
{ 2183, 10, -3 },
{ -1317, 10, -3 },
{ -2183, 10, -3 },
{ -1317, 10, -3 },
{ -817, 10, -3 },
{ -1317, 10, -3 },
{ 683, 10, -3 },
{ 683, 10, -3 },
{ -2817, 10, -3 },
{ 1683, 10, -3 },
{ 1683, 10, -3 },
{ 1484, 10, -4 },
{ -3317, 10, -3 },
{ -3683, 10, -3 },
{ -1951, 10, -3 },
{ 22177, 10, -4 },
{ 2183, 10, -3 },
{ 6622, 10, -4 },
{ 17038, 10, -4 },
{ 1683, 10, -3 },
{ 3183, 10, -3 },
{ 2183, 10, -3 },
{ 3683, 10, -3 },
{ 3183, 10, -3 },
{ -7181, 10, -4 },
{ -25815, 10, -4 },
{ -25815, 10, -4 },
{ -1529, 10, -3 },
{ -7064, 10, -4 },
{ -507, 10, -3 },
{ -2627, 10, -3 },
{ -4716, 10, -4 },
{ -278, 10, -2 },
{ -3627, 10, -3 },
{ -38539, 10, -4 },
{ -3993, 10, -3 },
{ -422, 10, -2 },
{ -3373, 10, -3 },
{ -1641, 10, -3 },
{ -1414, 10, -3 },
{ -2261, 10, -3 },
{ 28376, 10, -4 },
{ 3501, 10, -4 },
{ 20159, 10, -4 },
{ 1063, 10, -3 },
{ 3493, 10, -3 },
{ 1873, 10, -3 },
{ 4303, 10, -3 },
{ 3493, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
9,
11,
11,
12,
14,
16,
20,
21,
21,
22,
24,
25,
26,
27
},
aid2 {
11,
12,
14,
15,
10,
14,
16,
15,
20,
22,
23,
24,
25,
23,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 641, 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 3
},
{
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 '00000371E07B30000000000000000000000018000000000000003060
80000000000000814000001E00100000000DA8C1980432C083C00000A803257254008200002102
00088801A874980860B2C095B1942008609600C8C8071888808E00000000000000200000000000
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-tert-butyl-2-cyclopropyl-2-(2-oxo-3-phenyl-quinoxalin-1-
yl)acetamide"
},
{
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-tert-butyl-2-cyclopropyl-2-(2-oxo-3-phenyl-1-quinoxaliny
l)acetamide"
},
{
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-tert-butyl-2-cyclopropyl-2-(2-oxo-3-phenyl
quinoxalin-1-yl)acetamide"
},
{
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-tert-butyl-2-cyclopropyl-2-(2-oxo-3-phenylquinoxalin-1-y
l)acetamide"
},
{
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-tert-butyl-2-cyclopropyl-2-(2-oxidanylidene-3-phenyl-qui
noxalin-1-yl)ethanamide"
},
{
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-tert-butyl-2-cyclopropyl-2-(2-keto-3-phenyl-quinoxalin-1
-yl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H25N3O2/c1-23(2,3)25-21(27)20(16-13-14-16)26-1
8-12-8-7-11-17(18)24-19(22(26)28)15-9-5-4-6-10-15/h4-12,16,20H,13-14H2,1-3H3,(
H,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RLILIUYBRHOZNJ-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 { 36, 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 "375.19467705"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C(C1CC1)N2C3=CC=CC=C3N=C(C2=O)C4=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 "CC(C)(C)NC(=O)C(C1CC1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=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 { 618, 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 "375.19467705"
}
},
count {
heavy-atom 28,
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
}
}
}