PC-Compounds ::= {
{
id {
id cid 55432870
},
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,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
23,
24,
24,
24
},
aid2 {
20,
21,
24,
9,
25,
7,
8,
9,
25,
43,
44,
10,
26,
27,
11,
12,
14,
28,
29,
30,
16,
31,
17,
32,
15,
18,
19,
15,
33,
34,
20,
35,
20,
36,
22,
37,
23,
38,
22,
23,
39,
40,
25,
41,
42
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 9,
lbottom 33,
right 15,
rtop 34,
rbottom 13,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 80431, 10, -4 },
{ 827, 10, -2 },
{ 74231, 10, -4 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 631, 10, -2 },
{ -369, 10, -2 },
{ 231, 10, -2 },
{ -569, 10, -2 },
{ 231, 10, -2 },
{ -569, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ 531, 10, -2 },
{ -269, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -419, 10, -2 },
{ -519, 10, -2 },
{ 1335, 10, -3 },
{ 1335, 10, -3 },
{ 17731, 10, -4 },
{ 262, 10, -2 },
{ 28469, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, -1 },
{ 62, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ -88, 10, -2 },
{ -88, 10, -2 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -36074, 10, -4 },
{ -42977, 10, -4 },
{ -631, 10, -2 },
{ -538, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
11,
12,
13,
13,
16,
17,
18,
19,
21,
21
},
aid2 {
11,
12,
16,
17,
18,
19,
20,
20,
22,
23,
22,
23
}
}
}
}
}
},
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 { 467, 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 7
},
{
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 '00000371E07B31000000000000000000000000000000000000003060
00000000000000014000001F00100000000C0CE1980E32C6834004008802255250028208002122
000888004E6CC80E2622C4B19F873828E4D611C8E98790C0000E20000000000000004000000000
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)-3-[4-(2-amino-2-oxo-ethoxy)phenyl]-N-ethyl-N-(4-fluoro
phenyl)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)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-ethyl-N-(4-fluorop
henyl)-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)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-ethy
l-N-(4-fluorophenyl)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)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-ethyl-N-(4-fluorop
henyl)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)-3-[4-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]-N-ethyl-
N-(4-fluorophenyl)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)-3-[4-(2-amino-2-keto-ethoxy)phenyl]-N-ethyl-N-(4-fluor
ophenyl)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/C19H19FN2O3/c1-2-22(16-8-6-15(20)7-9-16)19(24)12-
5-14-3-10-17(11-4-14)25-13-18(21)23/h3-12H,2,13H2,1H3,(H2,21,23)/b12-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PSSDYJQURCQDBC-LFYBBSHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "342.13797063"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H19FN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "342.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(C1=CC=C(C=C1)F)C(=O)C=CC2=CC=C(C=C2)OCC(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(C1=CC=C(C=C1)F)C(=O)/C=C/C2=CC=C(C=C2)OCC(=O)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 { 726, 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 "342.13797063"
}
},
count {
heavy-atom 25,
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
}
}
}