PC-Compounds ::= {
{
id {
id cid 53383141
},
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
},
element {
f,
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
18,
9,
15,
7,
11,
15,
8,
9,
34,
16,
17,
9,
10,
33,
12,
13,
14,
18,
19,
16,
20,
35,
36,
37,
38,
39,
40,
41,
42,
43,
17,
21,
22,
24,
25,
44,
23,
45,
26,
46,
28,
29,
26,
47,
27,
48,
27,
49,
50,
51,
30,
52,
31,
53,
32,
54,
32,
55,
56
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 10,
below 33,
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
},
conformers {
{
x {
{ 5032, 10, -3 },
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 2068, 10, -3 },
{ 3434, 10, -3 },
{ 2434, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 41291, 10, -4 },
{ 411, 10, -2 },
{ 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 },
{ 63981, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 14643, 10, -4 },
{ 7801, 10, -3 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 }
},
y {
{ -3183, 10, -3 },
{ -817, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -2317, 10, -3 },
{ 2183, 10, -3 },
{ -817, 10, -3 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ -1317, 10, -3 },
{ 683, 10, -3 },
{ -3317, 10, -3 },
{ -3683, 10, -3 },
{ -1951, 10, -3 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ 1683, 10, -3 },
{ -2317, 10, -3 },
{ -817, 10, -3 },
{ 1484, 10, -4 },
{ 22177, 10, -4 },
{ 2183, 10, -3 },
{ 6622, 10, -4 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ 17038, 10, -4 },
{ -2317, 10, -3 },
{ 1683, 10, -3 },
{ 3183, 10, -3 },
{ 2183, 10, -3 },
{ 3683, 10, -3 },
{ 3183, 10, -3 },
{ -507, 10, -3 },
{ -28539, 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 },
{ -197, 10, -3 },
{ -4716, 10, -4 },
{ 28376, 10, -4 },
{ 3501, 10, -4 },
{ -3437, 10, -3 },
{ -1007, 10, -3 },
{ 20159, 10, -4 },
{ -2627, 10, -3 },
{ 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
10,
10,
11,
11,
15,
16,
18,
19,
20,
21,
22,
22,
23,
24,
25,
28,
29,
30,
31
},
aid2 {
11,
15,
16,
17,
9,
18,
19,
16,
20,
17,
21,
24,
25,
23,
26,
28,
29,
26,
27,
27,
30,
31,
32,
32
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 725, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B31000000000000000000000000000000000000003060
C1000000000000815000001F00100000000CA8C1980C32C083C00000A803257254008200002102
00088801A874980860B2C095B1942008609600C8C8071888808E00000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-2-(2-fluorophenyl)-2-(2-oxo-3-phenyl-quinoxal
in-1-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-2-(2-fluorophenyl)-2-(2-oxo-3-phenyl-1-quinox
alinyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-2-(2-fluorophenyl)-2-(2-oxo-3-p
henylquinoxalin-1-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-2-(2-fluorophenyl)-2-(2-oxo-3-phenylquinoxali
n-1-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-2-(2-fluorophenyl)-2-(2-oxidanylidene-3-pheny
l-quinoxalin-1-yl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-2-(2-fluorophenyl)-2-(2-keto-3-phenyl-quinoxa
lin-1-yl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H24FN3O2/c1-26(2,3)29-24(31)23(18-13-7-8-14-19
(18)27)30-21-16-10-9-15-20(21)28-22(25(30)32)17-11-5-4-6-12-17/h4-16,23H,1-3H3
,(H,29,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CJHULAXGNZAVBE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 47, 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 "429.18525518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H24FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)NC(=O)C(C1=CC=CC=C1F)N2C3=CC=CC=C3N=C(C2=O)C4=CC=C
C=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)NC(=O)C(C1=CC=CC=C1F)N2C3=CC=CC=C3N=C(C2=O)C4=CC=C
C=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "429.18525518"
}
},
count {
heavy-atom 32,
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
}
}
}