PC-Compounds ::= {
{
id {
id cid 5736629
},
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
},
element {
f,
f,
f,
o,
o,
o,
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,
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,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
21,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
23,
23,
23,
20,
29,
32,
22,
10,
20,
35,
17,
22,
41,
10,
11,
15,
33,
34,
18,
23,
14,
16,
26,
16,
19,
22,
21,
27,
24,
36,
37,
20,
28,
25,
38,
21,
39,
40,
25,
42,
43,
44,
45,
46,
47,
48,
49,
29,
50,
30,
31,
51,
32,
52,
53
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 17,
ltop 8,
lbottom 20,
right 28,
rtop 29,
rbottom 50,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 3366, 10, -3 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 45981, 10, -4 },
{ 81667, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89757, 10, -4 },
{ 96448, 10, -4 },
{ 91448, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 71962, 10, -4 },
{ 91046, 10, -4 },
{ 102615, 10, -4 },
{ 9397, 10, -3 }
},
y {
{ 2384, 10, -3 },
{ 275, 10, -2 },
{ 4116, 10, -3 },
{ 25, 10, -2 },
{ -7445, 10, -4 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -425, 10, -2 },
{ 375, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 475, 10, -2 },
{ -275, 10, -2 },
{ 75, 10, -2 },
{ -375, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 525, 10, -2 },
{ -425, 10, -2 },
{ -525, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 6567, 10, -4 },
{ -864, 10, -4 },
{ -9524, 10, -4 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ 206, 10, -2 },
{ 344, 10, -2 },
{ -244, 10, -2 },
{ 506, 10, -2 },
{ -244, 10, -2 },
{ -406, 10, -2 },
{ -106, 10, -2 },
{ 506, 10, -2 },
{ 587, 10, -2 },
{ -37131, 10, -4 },
{ -456, 10, -2 },
{ -47869, 10, -4 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 },
{ 137, 10, -2 },
{ 12632, 10, -4 },
{ -216, 10, -4 },
{ -15188, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
9,
11,
12,
12,
13,
13,
14,
15,
18,
19,
24,
29,
30,
31
},
aid2 {
29,
32,
11,
15,
18,
14,
16,
16,
19,
21,
24,
25,
21,
25,
30,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 695, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07B31800000000000000000000000000001200000003060
0000000000000001D000001F00100000000C0CE19816320482C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E4C61188A9C79888C08EC0000200001000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-2-(2-furyl)-1-[[2-(trifluoromethyl)phenyl]methylcar
bamoyl]vinyl]-3,4-dimethyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-1-(2-furanyl)-3-oxo-3-[[2-(trifluoromethyl)phenyl]m
ethylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[2-(trifluoro
methyl)phenyl]methylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-1-(furan-2-yl)-3-oxo-3-[[2-(trifluoromethyl)phenyl]
methylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-1-(furan-2-yl)-3-oxidanylidene-3-[[2-(trifluorometh
yl)phenyl]methylamino]prop-1-en-2-yl]-3,4-dimethyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-2-(2-furyl)-1-[[2-(trifluoromethyl)benzyl]carbamoyl
]vinyl]-3,4-dimethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H21F3N2O3/c1-15-9-10-17(12-16(15)2)22(30)29-21
(13-19-7-5-11-32-19)23(31)28-14-18-6-3-4-8-20(18)24(25,26)27/h3-13H,14H2,1-2H3
,(H,28,31)(H,29,30)/b21-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SZYGTETXSNZVHG-BKUYFWCQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.15042702"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H21F3N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3C(F)(
F)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCC3=CC=CC=C3C(
F)(F)F)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 713, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.15042702"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 10
}
}
}