PC-Compounds ::= {
{
id {
id cid 8026813
},
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
},
element {
f,
f,
f,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25
},
aid2 {
26,
26,
26,
15,
25,
11,
15,
28,
10,
13,
12,
25,
34,
10,
12,
14,
15,
13,
17,
19,
20,
16,
27,
21,
23,
18,
29,
22,
24,
21,
30,
22,
31,
32,
33,
35,
36,
37,
38,
39,
40,
26
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 50301, 10, -4 },
{ 46641, 10, -4 },
{ 60301, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 81282, 10, -4 },
{ 63961, 10, -4 },
{ 89942, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 81282, 10, -4 },
{ 37702, 10, -4 },
{ 89942, 10, -4 },
{ 28641, 10, -4 },
{ 98602, 10, -4 },
{ 2, 10, 0 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 81282, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 81282, 10, -4 },
{ 37773, 10, -4 },
{ 95312, 10, -4 },
{ 23284, 10, -4 },
{ 58592, 10, -4 },
{ 95502, 10, -4 },
{ 103972, 10, -4 },
{ 101703, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 }
},
y {
{ 1511, 10, -3 },
{ 2877, 10, -3 },
{ 3243, 10, -3 },
{ -2623, 10, -3 },
{ 2377, 10, -3 },
{ -2623, 10, -3 },
{ -623, 10, -3 },
{ 877, 10, -3 },
{ -623, 10, -3 },
{ -1123, 10, -3 },
{ -2123, 10, -3 },
{ 377, 10, -3 },
{ -1123, 10, -3 },
{ -1123, 10, -3 },
{ -2123, 10, -3 },
{ -623, 10, -3 },
{ -26577, 10, -4 },
{ -21438, 10, -4 },
{ 877, 10, -3 },
{ -5884, 10, -4 },
{ 377, 10, -3 },
{ -11022, 10, -4 },
{ -1123, 10, -3 },
{ -26472, 10, -4 },
{ 1877, 10, -3 },
{ 2377, 10, -3 },
{ -1743, 10, -3 },
{ -3243, 10, -3 },
{ -32776, 10, -4 },
{ 1497, 10, -3 },
{ 316, 10, -4 },
{ 687, 10, -3 },
{ -7901, 10, -4 },
{ 567, 10, -3 },
{ -166, 10, -2 },
{ -1433, 10, -3 },
{ -5861, 10, -4 },
{ -21114, 10, -4 },
{ -29592, 10, -4 },
{ -31829, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
9,
10,
11,
11,
12,
13,
14,
16,
17,
18,
19,
20
},
aid2 {
11,
15,
10,
13,
12,
14,
15,
13,
17,
19,
20,
16,
21,
18,
22,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 605, 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 6
},
{
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 2
},
{
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 2
},
{
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 '00000371C07B31800000000000000000000000000000000000003060
80000000000000814000001F00100000000C0881981032C082C00000A803257254008200002102
000888012074980860B2C09591942008609400C8C8071C88C08E08000240000200201000048000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2,2,2-trifluoro-N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxali
n-2-yl)phenyl]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 "2,2,2-trifluoro-N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxali
n-2-yl)phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2,2,2-trifluoro-N-[4-methyl-2-(6-methyl-3-oxo-4H
-quinoxalin-2-yl)phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2,2,2-trifluoro-N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxali
n-2-yl)phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2,2,2-tris(fluoranyl)-N-[4-methyl-2-(6-methyl-3-oxidanylid
ene-4H-quinoxalin-2-yl)phenyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2,2,2-trifluoro-N-[2-(3-keto-6-methyl-4H-quinoxalin-2-yl)-
4-methyl-phenyl]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/C18H14F3N3O2/c1-9-3-5-12(24-17(26)18(19,20)21)11(
7-9)15-16(25)23-14-8-10(2)4-6-13(14)22-15/h3-8H,1-2H3,(H,23,25)(H,24,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SGAZBSNAWWHSLK-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 { 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 "361.10381118"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H14F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=C(C=C1)NC(=O)C(F)(F)F)C2=NC3=C(C=C(C=C3)C)NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=C(C=C1)NC(=O)C(F)(F)F)C2=NC3=C(C=C(C=C3)C)NC2=O"
},
{
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 { 706, 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 "361.10381118"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}