PC-Compounds ::= {
{
id {
id cid 54687597
},
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
},
element {
f,
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,
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,
2,
3,
4,
4,
4,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
16,
17,
17,
18,
18,
20,
20,
20,
21,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
22,
16,
42,
19,
18,
19,
40,
26,
7,
8,
9,
10,
11,
12,
27,
28,
29,
30,
31,
32,
33,
34,
35,
14,
36,
15,
37,
14,
15,
16,
38,
39,
17,
19,
26,
21,
22,
21,
23,
25,
41,
24,
24,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 2,
lbottom 13,
right 17,
rtop 19,
rbottom 26,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 2403, 10, -3 },
{ 4403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 2783, 10, -3 },
{ 3403, 10, -3 },
{ 4023, 10, -3 },
{ 2403, 10, -3 },
{ 1783, 10, -3 },
{ 2403, 10, -3 },
{ 4403, 10, -3 },
{ 5023, 10, -3 },
{ 4403, 10, -3 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 5135, 10, -3 },
{ 6538, 10, -3 },
{ 3713, 10, -3 },
{ 2866, 10, -3 },
{ 3093, 10, -3 }
},
y {
{ 3, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -4, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ -0, 10, 0 },
{ -5, 10, 0 },
{ -562, 10, -2 },
{ -5, 10, 0 },
{ -338, 10, -2 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -462, 10, -2 },
{ -4, 10, 0 },
{ -338, 10, -2 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ 169, 10, -2 },
{ 319, 10, -2 },
{ 19, 10, -2 },
{ 562, 10, -2 },
{ 481, 10, -2 },
{ 55369, 10, -4 },
{ 531, 10, -2 },
{ 44631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
12,
13,
13,
18,
18,
20,
20,
22,
23
},
aid2 {
11,
12,
14,
15,
14,
15,
21,
22,
21,
23,
24,
24
}
}
}
}
}
},
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 { 591, 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 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 4
},
{
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
00000000000000014000001F00100800000E0C81980832C082C00200980625525000A200002122
00088801006CC808A622C0919184700864D401C8D90790C0F00FC0000040000000008000008000
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 "(Z)-3-(4-tert-butylphenyl)-2-cyano-N-(2-fluoro-5-methyl-ph
enyl)-3-hydroxy-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 "(Z)-3-(4-tert-butylphenyl)-2-cyano-N-(2-fluoro-5-methylphe
nyl)-3-hydroxy-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 "(Z)-3-(4-tert-butylphenyl)-2-cyano-N-
(2-fluoro-5-methylphenyl)-3-hydroxyprop-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 "(Z)-3-(4-tert-butylphenyl)-2-cyano-N-(2-fluoro-5-methylphe
nyl)-3-hydroxyprop-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 "(Z)-3-(4-tert-butylphenyl)-2-cyano-N-(2-fluoranyl-5-methyl
-phenyl)-3-oxidanyl-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 "(Z)-3-(4-tert-butylphenyl)-2-cyano-N-(2-fluoro-5-methyl-ph
enyl)-3-hydroxy-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/C21H21FN2O2/c1-13-5-10-17(22)18(11-13)24-20(26)16
(12-23)19(25)14-6-8-15(9-7-14)21(2,3)4/h5-11,25H,1-4H3,(H,24,26)/b19-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PGHKSDYRLSZKEF-MNDPQUGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 58, 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 "352.15870608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H21FN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C=C1)F)NC(=O)C(=C(C2=CC=C(C=C2)C(C)(C)C)O)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 "CC1=CC(=C(C=C1)F)NC(=O)/C(=C(/C2=CC=C(C=C2)C(C)(C)C)\O)/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 { 731, 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 "352.15870608"
}
},
count {
heavy-atom 26,
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
}
}
}