PC-Compounds ::= {
{
id {
id cid 8007173
},
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
},
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,
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,
10,
10,
11,
11,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24
},
aid2 {
25,
25,
25,
14,
24,
9,
14,
26,
10,
12,
13,
24,
33,
12,
15,
11,
14,
13,
18,
17,
20,
16,
27,
19,
23,
19,
28,
21,
29,
30,
22,
31,
22,
32,
34,
35,
36,
37,
25
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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
},
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 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 37702, 10, -4 },
{ 81282, 10, -4 },
{ 28641, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 2, 10, 0 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 81282, 10, -4 },
{ 23284, 10, -4 },
{ 81282, 10, -4 },
{ 95312, 10, -4 },
{ 58592, 10, -4 },
{ 95312, 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 },
{ -2123, 10, -3 },
{ -1123, 10, -3 },
{ -623, 10, -3 },
{ -1123, 10, -3 },
{ 377, 10, -3 },
{ -2123, 10, -3 },
{ -26577, 10, -4 },
{ -21438, 10, -4 },
{ -5884, 10, -4 },
{ -1123, 10, -3 },
{ -11022, 10, -4 },
{ 877, 10, -3 },
{ -623, 10, -3 },
{ 377, 10, -3 },
{ -26472, 10, -4 },
{ 1877, 10, -3 },
{ 2377, 10, -3 },
{ -3243, 10, -3 },
{ -32776, 10, -4 },
{ 316, 10, -4 },
{ -1743, 10, -3 },
{ -7901, 10, -4 },
{ 1497, 10, -3 },
{ -933, 10, -3 },
{ 567, 10, -3 },
{ 687, 10, -3 },
{ -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,
15,
16,
17,
18,
20,
21
},
aid2 {
9,
14,
10,
12,
12,
15,
14,
13,
18,
17,
20,
16,
19,
19,
21,
22,
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 { 576, 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
000888012074980860B2C09591942008609400C8C8071C88808E08000040000200201000008000
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-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)ph
enyl]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-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)ph
enyl]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-[2-(6-methyl-3-oxo-4H-quin
oxalin-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-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)ph
enyl]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-[2-(6-methyl-3-oxidanylidene-4H-qu
inoxalin-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)p
henyl]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/C17H12F3N3O2/c1-9-6-7-12-13(8-9)22-15(24)14(21-12
)10-4-2-3-5-11(10)23-16(25)17(18,19)20/h2-8H,1H3,(H,22,24)(H,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UGIUXXJBAKWIJD-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "347.08816112"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H12F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "347.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)C(F)(F)F"
},
{
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 "347.08816112"
}
},
count {
heavy-atom 25,
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
}
}
}