PC-Compounds ::= {
{
id {
id cid 40989389
},
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
},
element {
s,
f,
o,
o,
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,
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,
1,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
14,
15,
30,
12,
14,
18,
23,
24,
9,
12,
14,
24,
25,
47,
10,
11,
31,
13,
32,
33,
34,
35,
36,
15,
37,
38,
39,
16,
17,
40,
18,
19,
20,
21,
41,
22,
42,
22,
43,
44,
24,
45,
46,
26,
27,
28,
48,
29,
49,
30,
50,
30,
51
},
order {
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 11,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
planar {
left 15,
ltop 1,
lbottom 12,
right 16,
rtop 40,
rbottom 17,
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
},
conformers {
{
x {
{ 107648, 10, -4 },
{ 2, 10, 0 },
{ 117817, 10, -4 },
{ 121497, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 122429, 10, -4 },
{ 54641, 10, -4 },
{ 132375, 10, -4 },
{ 138252, 10, -4 },
{ 136442, 10, -4 },
{ 115738, 10, -4 },
{ 148198, 10, -4 },
{ 117429, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 12873, 10, -3 },
{ 139961, 10, -4 },
{ 13268, 10, -3 },
{ 130778, 10, -4 },
{ 138964, 10, -4 },
{ 142106, 10, -4 },
{ 14755, 10, -3 },
{ 154364, 10, -4 },
{ 148846, 10, -4 },
{ 92573, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ 16865, 10, -4 },
{ 692, 10, -3 },
{ -6929, 10, -4 },
{ 2808, 10, -3 },
{ -808, 10, -3 },
{ 192, 10, -3 },
{ 10284, 10, -4 },
{ -1308, 10, -3 },
{ 9239, 10, -4 },
{ 17329, 10, -4 },
{ 103, 10, -4 },
{ 2853, 10, -4 },
{ 16284, 10, -4 },
{ 18944, 10, -4 },
{ 692, 10, -3 },
{ 192, 10, -3 },
{ -808, 10, -3 },
{ -1308, 10, -3 },
{ -1308, 10, -3 },
{ -2308, 10, -3 },
{ -2308, 10, -3 },
{ -2808, 10, -3 },
{ -1308, 10, -3 },
{ -808, 10, -3 },
{ -808, 10, -3 },
{ -1308, 10, -3 },
{ 192, 10, -3 },
{ -808, 10, -3 },
{ 692, 10, -3 },
{ 192, 10, -3 },
{ 4223, 10, -4 },
{ 23289, 10, -4 },
{ 20047, 10, -4 },
{ -2418, 10, -4 },
{ -5561, 10, -4 },
{ 2625, 10, -4 },
{ 10118, 10, -4 },
{ 15636, 10, -4 },
{ 2245, 10, -3 },
{ 502, 10, -3 },
{ -998, 10, -3 },
{ -2618, 10, -3 },
{ -2618, 10, -3 },
{ -3428, 10, -3 },
{ -17829, 10, -4 },
{ -17829, 10, -4 },
{ -1928, 10, -3 },
{ -1928, 10, -3 },
{ 502, 10, -3 },
{ -1118, 10, -3 },
{ 1312, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
17,
17,
18,
19,
20,
21,
25,
25,
26,
27,
28,
29
},
aid2 {
11,
18,
19,
20,
21,
22,
22,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 678, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B39004000000000000000000000000001600000003060
00000000000000014000001F04100000000C2CE1D80E32C683C004088802255250028208006122
100888004E6CC80E2622C4B19F873828E4D631D8E98790C0200E00000000000800000000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-fluorophenyl)-2-[2-[(E)-[3-[(1S)-1-methylpropyl]-2,4-
dioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-5-thiazolidinylid
ene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3
-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5
-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(E)-[3-[(2S)-butan-2-yl]-2,4-bis(oxidanylidene)-1,3-
thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(E)-[2,4-diketo-3-[(1S)-1-methylpropyl]thiazolidin-5
-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H21FN2O4S/c1-3-14(2)25-21(27)19(30-22(25)28)12
-15-6-4-5-7-18(15)29-13-20(26)24-17-10-8-16(23)9-11-17/h4-12,14H,3,13H2,1-2H3,
(H,24,26)/b19-12+/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GFIMLZRVJLRYTD-BXUJETTOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.12060649"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H21FN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)N1C(=O)C(=CC2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)SC1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)N1C(=O)/C(=C\C2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)/
SC1=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.12060649"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}