PC-Compounds ::= {
{
id {
id cid 25161801
},
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,
54,
55,
56
},
element {
f,
f,
o,
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,
c,
c,
c,
h,
h,
h,
h,
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
31
},
aid2 {
31,
31,
14,
19,
30,
31,
9,
10,
13,
11,
12,
14,
15,
19,
45,
11,
32,
33,
12,
34,
35,
36,
37,
38,
39,
16,
40,
41,
15,
42,
43,
17,
44,
18,
46,
21,
22,
20,
23,
24,
25,
47,
26,
48,
28,
49,
29,
50,
27,
51,
27,
52,
55,
30,
53,
30,
54,
56
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 13,
lbottom 44,
right 17,
rtop 46,
rbottom 18,
parity opposite,
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,
54,
55,
56
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 57932, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -6, 10, 0 },
{ -75, 10, -1 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -6, 10, 0 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 4, 10, 0 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ 7, 10, 0 },
{ 55, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 75, 10, -1 },
{ 6, 10, 0 },
{ 7, 10, 0 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ -5, 10, 0 },
{ -65, 10, -1 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 23923, 10, -4 },
{ 30826, 10, -4 },
{ 16077, 10, -4 },
{ 9174, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ 419, 10, -2 },
{ -181, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 488, 10, -2 },
{ -319, 10, -2 },
{ -319, 10, -2 },
{ 812, 10, -2 },
{ 569, 10, -2 },
{ -481, 10, -2 },
{ -481, 10, -2 },
{ 731, 10, -2 },
{ -588, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
20,
20,
21,
22,
23,
24,
25,
26,
28,
29
},
aid2 {
21,
22,
23,
24,
25,
26,
28,
29,
27,
27,
30,
30
}
}
}
}
}
},
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 { 595, 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 1
},
{
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 8
},
{
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 '00000371E07B31800000000000000000000000000000000000003C60
80000000000000014000001F00100000000C04C19816300683C004008802215210008208002420
000888818E0CC80C663284B53B94312864C61188A98798DC02CE20000000000000004000000000
000000000000000000'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-[2-[4-[(E)-cinnamyl]piperazin-1-yl]-2-oxo-ethyl]-4-(difl
uoromethoxy)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 "4-(difluoromethoxy)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl
]-1-piperazinyl]ethyl]benzamide"
},
{
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 "4-(difluoromethoxy)-N-[2-oxo-2-[4-[(E)-3-phe
nylprop-2-enyl]piperazin-1-yl]ethyl]benzamide"
},
{
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 "4-(difluoromethoxy)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl
]piperazin-1-yl]ethyl]benzamide"
},
{
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 "4-[bis(fluoranyl)methoxy]-N-[2-oxidanylidene-2-[4-[(E)-3-p
henylprop-2-enyl]piperazin-1-yl]ethyl]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-[2-[4-[(E)-cinnamyl]piperazino]-2-keto-ethyl]-4-(difluor
omethoxy)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/C23H25F2N3O3/c24-23(25)31-20-10-8-19(9-11-20)22(3
0)26-17-21(29)28-15-13-27(14-16-28)12-4-7-18-5-2-1-3-6-18/h1-11,23H,12-17H2,(H
,26,30)/b7-4+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PRMRKWZPABTIEU-QPJJXVBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "429.18639799"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H25F2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "429.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCN1CC=CC2=CC=CC=C2)C(=O)CNC(=O)C3=CC=C(C=C3)OC(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCN1C/C=C/C2=CC=CC=C2)C(=O)CNC(=O)C3=CC=C(C=C3)OC(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 "2021.10.14"
},
value fval { 619, 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 "429.18639799"
}
},
count {
heavy-atom 31,
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 -1
}
}
}