PC-Compounds ::= {
{
id {
id cid 2163222
},
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
},
element {
s,
f,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
22,
22,
22,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
20,
23,
26,
13,
14,
15,
17,
21,
23,
24,
11,
12,
15,
21,
22,
23,
24,
25,
44,
13,
31,
32,
14,
33,
34,
35,
36,
37,
38,
16,
18,
39,
18,
19,
40,
20,
41,
21,
24,
42,
43,
26,
27,
28,
29,
45,
30,
46,
30,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 19,
ltop 17,
lbottom 41,
right 20,
rtop 1,
rbottom 21,
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,
48
},
conformers {
{
x {
{ 70468, 10, -4 },
{ 2, 10, 0 },
{ 121288, 10, -4 },
{ 86172, 10, -4 },
{ 48255, 10, -4 },
{ 65856, 10, -4 },
{ 54641, 10, -4 },
{ 103967, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 112628, 10, -4 },
{ 103967, 10, -4 },
{ 121288, 10, -4 },
{ 112628, 10, -4 },
{ 95307, 10, -4 },
{ 94262, 10, -4 },
{ 7948, 10, -3 },
{ 8448, 10, -3 },
{ 69535, 10, -4 },
{ 65468, 10, -4 },
{ 55686, 10, -4 },
{ 45981, 10, -4 },
{ 63776, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 116613, 10, -4 },
{ 108642, 10, -4 },
{ 97862, 10, -4 },
{ 101847, 10, -4 },
{ 127394, 10, -4 },
{ 123408, 10, -4 },
{ 108642, 10, -4 },
{ 116613, 10, -4 },
{ 98869, 10, -4 },
{ 81959, 10, -4 },
{ 65891, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ 12931, 10, -4 },
{ -20433, 10, -4 },
{ 13408, 10, -4 },
{ 24341, 10, -4 },
{ 26204, 10, -4 },
{ -4282, 10, -4 },
{ -10433, 10, -4 },
{ 23408, 10, -4 },
{ 9567, 10, -4 },
{ -10433, 10, -4 },
{ 28408, 10, -4 },
{ 13408, 10, -4 },
{ 23408, 10, -4 },
{ 8408, 10, -4 },
{ 28408, 10, -4 },
{ 38354, 10, -4 },
{ 31772, 10, -4 },
{ 40433, 10, -4 },
{ 30727, 10, -4 },
{ 21592, 10, -4 },
{ 19513, 10, -4 },
{ 4567, 10, -4 },
{ 55, 10, -2 },
{ -5433, 10, -4 },
{ -20433, 10, -4 },
{ -25433, 10, -4 },
{ -25433, 10, -4 },
{ -35433, 10, -4 },
{ -35433, 10, -4 },
{ -40433, 10, -4 },
{ 33158, 10, -4 },
{ 33158, 10, -4 },
{ 14485, 10, -4 },
{ 7582, 10, -4 },
{ 22332, 10, -4 },
{ 29234, 10, -4 },
{ 3659, 10, -4 },
{ 3659, 10, -4 },
{ 42502, 10, -4 },
{ 46097, 10, -4 },
{ 35743, 10, -4 },
{ 10393, 10, -4 },
{ 3491, 10, -4 },
{ -7333, 10, -4 },
{ -22333, 10, -4 },
{ -38533, 10, -4 },
{ -38533, 10, -4 },
{ -46633, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
15,
16,
17,
25,
25,
26,
27,
28,
29
},
aid2 {
15,
17,
16,
18,
18,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 715, 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 8
},
{
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 5
},
{
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 '00000371E07B39004000000000000000000000000001624000003C40
0000000000000001C000001F0410000000080CE1D00E30C483C004488800A55250008208006D22
100888018E6CC80E6632C4B5BB9F3928E4D631D8E987BC00000000000000000000000000000000
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 "N-(2-fluorophenyl)-2-[(5Z)-5-[(5-morpholino-2-furyl)methyl
ene]-2,4-dioxo-thiazolidin-3-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 "N-(2-fluorophenyl)-2-[(5Z)-5-[[5-(4-morpholinyl)-2-furanyl
]methylidene]-2,4-dioxo-3-thiazolidinyl]acetamide"
},
{
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-(2-fluorophenyl)-2-[(5Z)-5-[(5-morpholin-4
-ylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-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-(2-fluorophenyl)-2-[(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)
methylidene]-2,4-dioxo-1,3-thiazolidin-3-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-(2-fluorophenyl)-2-[(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)
methylidene]-2,4-bis(oxidanylidene)-1,3-thiazolidin-3-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 "2-[(5Z)-2,4-diketo-5-[(5-morpholino-2-furyl)methylene]thia
zolidin-3-yl]-N-(2-fluorophenyl)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/C20H18FN3O5S/c21-14-3-1-2-4-15(14)22-17(25)12-24-
19(26)16(30-20(24)27)11-13-5-6-18(29-13)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(
H,22,25)/b16-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DCSOZAWQEHRRPW-WJDWOHSUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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 "431.09512002"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18FN3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "431.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCCN1C2=CC=C(O2)C=C3C(=O)N(C(=O)S3)CC(=O)NC4=CC=CC=C4F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCCN1C2=CC=C(O2)/C=C\3/C(=O)N(C(=O)S3)CC(=O)NC4=CC=CC=C
4F"
},
{
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 { 117, 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 "431.09512002"
}
},
count {
heavy-atom 30,
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
}
}
}