PC-Compounds ::= {
{
id {
id cid 69345872
},
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
},
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,
c,
c,
h,
h,
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,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
28,
28,
28,
12,
19,
12,
13,
32,
18,
22,
19,
43,
44,
10,
11,
12,
29,
19,
30,
31,
15,
16,
17,
22,
17,
18,
20,
23,
33,
24,
34,
35,
25,
21,
36,
26,
28,
37,
27,
39,
27,
40,
26,
38,
41,
42
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 11,
below 29,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 9, 10, 0 },
{ 115884, 10, -4 },
{ 81282, 10, -4 },
{ 6358, 10, -3 },
{ 107166, 10, -4 },
{ 98602, 10, -4 },
{ 98564, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 54641, 10, -4 },
{ 10732, 10, -3 },
{ 115923, 10, -4 },
{ 6358, 10, -3 },
{ 54641, 10, -4 },
{ 107205, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 116, 10, -1 },
{ 124602, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 124641, 10, -4 },
{ 2866, 10, -3 },
{ 10396, 10, -3 },
{ 96421, 10, -4 },
{ 92462, 10, -4 },
{ 81258, 10, -4 },
{ 101963, 10, -4 },
{ 115899, 10, -4 },
{ 63509, 10, -4 },
{ 45981, 10, -4 },
{ 77998, 10, -4 },
{ 45981, 10, -4 },
{ 116024, 10, -4 },
{ 12996, 10, -3 },
{ 31951, 10, -4 },
{ 130022, 10, -4 },
{ 112524, 10, -4 },
{ 101785, 10, -4 }
},
y {
{ 942, 10, -4 },
{ -12718, 10, -4 },
{ 4602, 10, -4 },
{ -18783, 10, -4 },
{ 6317, 10, -4 },
{ -3816, 10, -4 },
{ -24404, 10, -4 },
{ 21284, 10, -4 },
{ -375, 10, -3 },
{ 625, 10, -3 },
{ -8716, 10, -4 },
{ -8783, 10, -4 },
{ -885, 10, -3 },
{ -9058, 10, -4 },
{ -18716, 10, -4 },
{ -3683, 10, -4 },
{ -3711, 10, -4 },
{ -19058, 10, -4 },
{ 11284, 10, -4 },
{ -4058, 10, -4 },
{ -9058, 10, -4 },
{ -19266, 10, -4 },
{ -23683, 10, -4 },
{ -8649, 10, -4 },
{ -24058, 10, -4 },
{ -19058, 10, -4 },
{ -18649, 10, -4 },
{ -4058, 10, -4 },
{ -629, 10, -4 },
{ 12068, 10, -4 },
{ 515, 10, -3 },
{ 2384, 10, -4 },
{ -21837, 10, -4 },
{ 2517, 10, -4 },
{ 2488, 10, -4 },
{ 2142, 10, -4 },
{ -22387, 10, -4 },
{ -30258, 10, -4 },
{ -29882, 10, -4 },
{ -5529, 10, -4 },
{ -22158, 10, -4 },
{ -21728, 10, -4 },
{ 24404, 10, -4 },
{ 24363, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
11,
11,
13,
13,
14,
14,
14,
15,
16,
18,
20,
21,
23,
24,
25
},
aid2 {
18,
22,
10,
15,
16,
17,
22,
17,
18,
20,
23,
24,
25,
21,
26,
27,
27,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 563, 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 6
},
{
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 2
},
{
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 '00000371E07B31800000000000000000000000000000000000003C60
80000000000000B1F400001F00100000000D08C19E143CC0F2C81000A803357754008280203112
2008D8213874980860F2C09591942008609400C8C8071D88C08E88000200000200001000040000
040000000000000000'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 "(2R)-2-phenyl-N-[6-(trifluoromethyl)-3-quinolyl]butanediam
ide"
},
{
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 "(2R)-2-phenyl-N-[6-(trifluoromethyl)-3-quinolinyl]butanedi
amide"
},
{
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 "(2R)-2-phenyl-N-[6-(trifluoromethyl)quinolin
-3-yl]butanediamide"
},
{
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 "(2R)-2-phenyl-N-[6-(trifluoromethyl)quinolin-3-yl]butanedi
amide"
},
{
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 "(2R)-2-phenyl-N-[6-(trifluoromethyl)quinolin-3-yl]butanedi
amide"
},
{
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 "(2R)-2-phenyl-N-[6-(trifluoromethyl)-3-quinolyl]succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H16F3N3O2/c21-20(22,23)14-6-7-17-13(8-14)9-15(
11-25-17)26-19(28)16(10-18(24)27)12-4-2-1-3-5-12/h1-9,11,16H,10H2,(H2,24,27)(H
,26,28)/t16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NTQYLDYAAPGRMS-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "387.11946125"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H16F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C(CC(=O)N)C(=O)NC2=CN=C3C=CC(=CC3=C2)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)[C@@H](CC(=O)N)C(=O)NC2=CN=C3C=CC(=CC3=C2)C(F
)(F)F"
},
{
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 { 851, 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 "387.11946125"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}