PC-Compounds ::= {
{
id {
id cid 69755664
},
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,
57,
58
},
element {
o,
o,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
12,
13,
7,
8,
11,
9,
10,
12,
13,
19,
44,
27,
31,
9,
33,
34,
10,
35,
36,
37,
38,
39,
40,
13,
41,
42,
14,
15,
16,
17,
20,
18,
43,
21,
45,
21,
46,
22,
23,
24,
47,
48,
25,
49,
26,
50,
27,
51,
28,
52,
28,
53,
29,
54,
30,
55,
32,
56,
32,
57,
58
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 15,
lbottom 47,
right 24,
rtop 51,
rbottom 27,
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,
57,
58
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 129292, 10, -4 },
{ 101233, 10, -4 },
{ 45981, 10, -4 },
{ 129292, 10, -4 },
{ 101233, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -475, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ -275, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ -294, 10, -2 },
{ 144, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -213, 10, -2 },
{ -537, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -387, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 537, 10, -2 },
{ -387, 10, -2 },
{ -306, 10, -2 },
{ -63, 10, -2 },
{ -144, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
14,
14,
15,
16,
17,
18,
19,
19,
22,
23,
25,
26,
27,
29,
30,
31
},
aid2 {
27,
31,
15,
16,
17,
18,
21,
21,
22,
23,
25,
26,
28,
28,
29,
30,
32,
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 { 638, 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 4
},
{
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 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 '00000371E07BB0000000000000000000000000000000000000003C78
8100000000000001D000001E00100000000C08C19E043CC093C81000A803357754008280203502
2008D821B864D80860F2C095B1942108609600C8C9871888808E80000000001000000000000000
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-phenyl-2-[4-[2-[(E)-2-(2-pyridyl)vinyl]benzoyl]piperazin
-1-yl]acetamide"
},
{
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 "2-[4-[oxo-[2-[(E)-2-(2-pyridinyl)ethenyl]phenyl]methyl]-1-
piperazinyl]-N-phenylacetamide"
},
{
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-phenyl-2-[4-[2-[(E)-2-pyridin-2-ylethenyl]
benzoyl]piperazin-1-yl]acetamide"
},
{
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-phenyl-2-[4-[2-[(E)-2-pyridin-2-ylethenyl]benzoyl]pipera
zin-1-yl]acetamide"
},
{
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-phenyl-2-[4-[2-[(E)-2-pyridin-2-ylethenyl]phenyl]carbony
lpiperazin-1-yl]ethanamide"
},
{
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-phenyl-2-[4-[2-[(E)-2-(2-pyridyl)vinyl]benzoyl]piperazin
o]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H26N4O2/c31-25(28-23-10-2-1-3-11-23)20-29-16-1
8-30(19-17-29)26(32)24-12-5-4-8-21(24)13-14-22-9-6-7-15-27-22/h1-15H,16-20H2,(
H,28,31)/b14-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ADIVVGOGYWTDNH-BUHFOSPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "426.20557608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H26N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.5"
},
{
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(=O)NC2=CC=CC=C2)C(=O)C3=CC=CC=C3C=CC4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCN1CC(=O)NC2=CC=CC=C2)C(=O)C3=CC=CC=C3/C=C/C4=CC=CC=
N4"
},
{
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 { 655, 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 "426.20557608"
}
},
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 -1
}
}
}