PC-Compounds ::= {
{
id {
id cid 19164712
},
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,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
25,
25,
26
},
aid2 {
24,
24,
24,
14,
15,
12,
15,
31,
14,
16,
32,
11,
13,
10,
11,
27,
28,
14,
29,
30,
15,
13,
18,
19,
17,
20,
21,
24,
22,
33,
23,
34,
25,
35,
26,
36,
23,
37,
38,
26,
39,
40
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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 {
{ 67641, 10, -4 },
{ 63981, 10, -4 },
{ 77641, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 4666, 10, -3 },
{ 67272, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 }
},
y {
{ 2261, 10, -3 },
{ 3627, 10, -3 },
{ 3993, 10, -3 },
{ -373, 10, -3 },
{ -3373, 10, -3 },
{ -3373, 10, -3 },
{ 1127, 10, -3 },
{ -1373, 10, -3 },
{ -1373, 10, -3 },
{ -373, 10, -3 },
{ -1873, 10, -3 },
{ -2873, 10, -3 },
{ -1873, 10, -3 },
{ 127, 10, -3 },
{ -2873, 10, -3 },
{ 1627, 10, -3 },
{ 2627, 10, -3 },
{ -34077, 10, -4 },
{ -13384, 10, -4 },
{ 1127, 10, -3 },
{ 3127, 10, -3 },
{ -28938, 10, -4 },
{ -18522, 10, -4 },
{ 3127, 10, -3 },
{ 1627, 10, -3 },
{ 2627, 10, -3 },
{ -19556, 10, -4 },
{ -12654, 10, -4 },
{ 2096, 10, -4 },
{ -4807, 10, -4 },
{ -3993, 10, -3 },
{ 1437, 10, -3 },
{ -40276, 10, -4 },
{ -7184, 10, -4 },
{ 507, 10, -3 },
{ 3747, 10, -3 },
{ -32059, 10, -4 },
{ -15401, 10, -4 },
{ 1317, 10, -3 },
{ 2937, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
11,
12,
12,
13,
16,
16,
17,
18,
19,
20,
21,
22,
25
},
aid2 {
12,
15,
11,
13,
15,
13,
18,
19,
17,
20,
21,
22,
23,
25,
26,
23,
26
}
}
}
}
}
},
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 { 577, 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 4
},
{
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
80000000000000814000001F00100000000C0881981030C082C00000A803257254008200002102
00088801307488086032C09191942008609400C8C8071883000E00000000000200200000000000
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 "3-(3-oxo-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl]
propanamide"
},
{
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 "3-(3-oxo-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl]
propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(3-oxo-4H-quinoxalin-2-yl)-N-[2-(trifluoro
methyl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(3-oxo-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl]
propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(3-oxidanylidene-4H-quinoxalin-2-yl)-N-[2-(trifluorometh
yl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(3-keto-4H-quinoxalin-2-yl)-N-[2-(trifluoromethyl)phenyl
]propionamide"
},
{
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/c19-18(20,21)11-5-1-2-6-12(11)23-16(
25)10-9-15-17(26)24-14-8-4-3-7-13(14)22-15/h1-8H,9-10H2,(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 "XFOBEJLVIAQOFJ-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 { 23, 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 "C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CCC2=NC3=CC=CC=C3NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CCC2=NC3=CC=CC=C3NC2=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
}
}
}