PC-Compounds ::= {
{
id {
id cid 2423595
},
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
},
element {
o,
o,
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,
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,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
27,
27,
27,
28,
28,
28
},
aid2 {
19,
27,
20,
28,
23,
24,
12,
23,
43,
13,
24,
44,
25,
26,
11,
14,
16,
11,
15,
17,
29,
19,
30,
31,
20,
32,
33,
18,
34,
18,
35,
21,
36,
22,
37,
38,
39,
40,
41,
42,
23,
25,
24,
26,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
triple,
triple,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 9,
lbottom 36,
right 21,
rtop 25,
rbottom 23,
parity opposite,
type planar
},
planar {
left 17,
ltop 10,
lbottom 37,
right 22,
rtop 26,
rbottom 24,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 49272, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 40611, 10, -4 },
{ 57932, 10, -4 },
{ 77331, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 }
},
y {
{ -575, 10, -2 },
{ 625, 10, -2 },
{ -225, 10, -2 },
{ 375, 10, -2 },
{ -375, 10, -2 },
{ 375, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ -525, 10, -2 },
{ 525, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ -675, 10, -2 },
{ 675, 10, -2 },
{ 56, 10, -2 },
{ -36674, 10, -4 },
{ -43577, 10, -4 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ -187, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 206, 10, -2 },
{ -106, 10, -2 },
{ -58326, 10, -4 },
{ -51423, 10, -4 },
{ 46674, 10, -4 },
{ 53577, 10, -4 },
{ -406, 10, -2 },
{ 344, 10, -2 },
{ -675, 10, -2 },
{ -737, 10, -2 },
{ -675, 10, -2 },
{ 62131, 10, -4 },
{ 706, 10, -2 },
{ 72869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
14,
15
},
aid2 {
11,
14,
11,
15,
18,
18
}
}
}
}
}
},
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 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 10
},
{
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 '00000371E07BB8000000000000000000000000000000000000003000
00000000000000010000001E00100000000C00E19806320082C00400980621521000A200002000
000888810800C80AA0228011108520002096009889870080400E00000200000000000000040000
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 "(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-ox
o-prop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide"
},
{
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 "(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-ox
oprop-1-enyl]phenyl]-N-(2-methoxyethyl)-2-propenamide"
},
{
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 "(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyet
hylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide"
},
{
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 "(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-ox
oprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide"
},
{
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 "(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-ox
idanylidene-prop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide"
},
{
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 "(E)-2-cyano-3-[3-[(E)-2-cyano-3-keto-3-(2-methoxyethylamin
o)prop-1-enyl]phenyl]-N-(2-methoxyethyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H22N4O4/c1-27-8-6-23-19(25)17(13-21)11-15-4-3-
5-16(10-15)12-18(14-22)20(26)24-7-9-28-2/h3-5,10-12H,6-9H2,1-2H3,(H,23,25)(H,2
4,26)/b17-11+,18-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MALDNJQLXTVBES-JYFOCSDGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 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 "382.16410520"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "382.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCNC(=O)C(=CC1=CC(=CC=C1)C=C(C#N)C(=O)NCCOC)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCNC(=O)/C(=C/C1=CC(=CC=C1)/C=C(\C#N)/C(=O)NCCOC)/C#N"
},
{
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 { 124, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "382.16410520"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}