PC-Compounds ::= {
{
id {
id cid 6300397
},
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,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
20,
23,
30,
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,
45,
29,
46,
30,
47,
30,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 19,
ltop 17,
lbottom 41,
right 20,
rtop 21,
rbottom 1,
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
},
conformers {
{
x {
{ 68432, 10, -4 },
{ 35285, 10, -4 },
{ 2, 10, 0 },
{ 51622, 10, -4 },
{ 46219, 10, -4 },
{ 6382, 10, -3 },
{ 52606, 10, -4 },
{ 39021, 10, -4 },
{ 52606, 10, -4 },
{ 35285, 10, -4 },
{ 36942, 10, -4 },
{ 3159, 10, -3 },
{ 27431, 10, -4 },
{ 22079, 10, -4 },
{ 48532, 10, -4 },
{ 56622, 10, -4 },
{ 61622, 10, -4 },
{ 64712, 10, -4 },
{ 675, 10, -2 },
{ 63432, 10, -4 },
{ 53651, 10, -4 },
{ 43945, 10, -4 },
{ 61741, 10, -4 },
{ 43945, 10, -4 },
{ 35285, 10, -4 },
{ 26625, 10, -4 },
{ 43945, 10, -4 },
{ 26625, 10, -4 },
{ 43945, 10, -4 },
{ 35285, 10, -4 },
{ 43138, 10, -4 },
{ 37805, 10, -4 },
{ 28679, 10, -4 },
{ 36475, 10, -4 },
{ 30342, 10, -4 },
{ 22546, 10, -4 },
{ 15883, 10, -4 },
{ 21216, 10, -4 },
{ 56622, 10, -4 },
{ 70609, 10, -4 },
{ 73666, 10, -4 },
{ 41825, 10, -4 },
{ 3784, 10, -3 },
{ 29916, 10, -4 },
{ 21256, 10, -4 },
{ 49315, 10, -4 },
{ 21256, 10, -4 },
{ 49315, 10, -4 }
},
y {
{ 6003, 10, -4 },
{ -57361, 10, -4 },
{ 5067, 10, -3 },
{ 31889, 10, -4 },
{ 19275, 10, -4 },
{ -1121, 10, -3 },
{ -17361, 10, -4 },
{ 4449, 10, -3 },
{ 2639, 10, -4 },
{ -17361, 10, -4 },
{ 54271, 10, -4 },
{ 37798, 10, -4 },
{ 57361, 10, -4 },
{ 40888, 10, -4 },
{ 41399, 10, -4 },
{ 47277, 10, -4 },
{ 31889, 10, -4 },
{ 41399, 10, -4 },
{ 23799, 10, -4 },
{ 14663, 10, -4 },
{ 12584, 10, -4 },
{ -2361, 10, -4 },
{ -1429, 10, -4 },
{ -12361, 10, -4 },
{ -27361, 10, -4 },
{ -32361, 10, -4 },
{ -32361, 10, -4 },
{ -42361, 10, -4 },
{ -42361, 10, -4 },
{ -47361, 10, -4 },
{ 54487, 10, -4 },
{ 60411, 10, -4 },
{ 32324, 10, -4 },
{ 33981, 10, -4 },
{ 62835, 10, -4 },
{ 61178, 10, -4 },
{ 40672, 10, -4 },
{ 34749, 10, -4 },
{ 53477, 10, -4 },
{ 43315, 10, -4 },
{ 24447, 10, -4 },
{ 3465, 10, -4 },
{ -3438, 10, -4 },
{ -14261, 10, -4 },
{ -29261, 10, -4 },
{ -29261, 10, -4 },
{ -45461, 10, -4 },
{ -45461, 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 { 707, 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-(4-fluorophenyl)-2-[(5E)-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-(4-fluorophenyl)-2-[(5E)-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-(4-fluorophenyl)-2-[(5E)-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-(4-fluorophenyl)-2-[(5E)-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-(4-fluorophenyl)-2-[(5E)-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-[(5E)-2,4-diketo-5-[(5-morpholino-2-furyl)methylene]thia
zolidin-3-yl]-N-(4-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/c21-13-1-3-14(4-2-13)22-17(25)12-24-
19(26)16(30-20(24)27)11-15-5-6-18(29-15)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 "MQXJLWKUCSPXST-LFIBNONCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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=C(C=C4)F"
},
{
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=C(C=
C4)F"
},
{
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
}
}
}