PC-Compounds ::= {
{
id {
id cid 60196185
},
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 {
s,
f,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
11,
13,
28,
12,
18,
21,
23,
9,
11,
12,
10,
11,
22,
23,
40,
10,
29,
30,
31,
32,
13,
14,
15,
33,
16,
17,
19,
34,
20,
35,
19,
20,
36,
37,
23,
38,
39,
24,
25,
26,
41,
27,
42,
28,
43,
28,
44
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 1,
lbottom 12,
right 14,
rtop 33,
rbottom 15,
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 {
{ 100878, 10, -4 },
{ 2, 10, 0 },
{ 97788, 10, -4 },
{ 65, 10, -1 },
{ 55, 10, -1 },
{ 110388, 10, -4 },
{ 119851, 10, -4 },
{ 4, 10, 0 },
{ 119851, 10, -4 },
{ 125687, 10, -4 },
{ 110388, 10, -4 },
{ 100878, 10, -4 },
{ 95, 10, -1 },
{ 85, 10, -1 },
{ 8, 10, 0 },
{ 85, 10, -1 },
{ 7, 10, 0 },
{ 7, 10, 0 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 55, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 125224, 10, -4 },
{ 11734, 10, -3 },
{ 130295, 10, -4 },
{ 130295, 10, -4 },
{ 819, 10, -2 },
{ 912, 10, -2 },
{ 669, 10, -2 },
{ 831, 10, -2 },
{ 588, 10, -2 },
{ 49174, 10, -4 },
{ 56077, 10, -4 },
{ 369, 10, -2 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 138, 10, -2 }
},
y {
{ -43016, 10, -4 },
{ 43016, 10, -4 },
{ -17325, 10, -4 },
{ -285, 10, -4 },
{ 17036, 10, -4 },
{ -29926, 10, -4 },
{ -42973, 10, -4 },
{ 8375, 10, -4 },
{ -26879, 10, -4 },
{ -34926, 10, -4 },
{ -39926, 10, -4 },
{ -26836, 10, -4 },
{ -34926, 10, -4 },
{ -34926, 10, -4 },
{ -26266, 10, -4 },
{ -17606, 10, -4 },
{ -26266, 10, -4 },
{ -8945, 10, -4 },
{ -8945, 10, -4 },
{ -17606, 10, -4 },
{ -285, 10, -4 },
{ 17036, 10, -4 },
{ 8375, 10, -4 },
{ 25696, 10, -4 },
{ 17036, 10, -4 },
{ 34356, 10, -4 },
{ 25696, 10, -4 },
{ 34356, 10, -4 },
{ -23786, 10, -4 },
{ -2121, 10, -3 },
{ -39073, 10, -4 },
{ -30779, 10, -4 },
{ -40295, 10, -4 },
{ -17606, 10, -4 },
{ -31635, 10, -4 },
{ -3576, 10, -4 },
{ -17606, 10, -4 },
{ -2406, 10, -4 },
{ -6391, 10, -4 },
{ 3006, 10, -4 },
{ 25696, 10, -4 },
{ 11666, 10, -4 },
{ 39725, 10, -4 },
{ 25696, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
12,
15,
15,
16,
17,
18,
18,
22,
22,
24,
25,
26,
27
},
aid2 {
11,
13,
11,
12,
13,
16,
17,
19,
20,
19,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 668, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371E07B31004000000000000000000000000001620000003060
00000000100000014000001F04100000000C0CE1D80E31C683C00408A802255274028218016122
100988004E6CC80E6622C4B99F973828E4D611D8E98790C0000E20000000000000004000000000
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-[4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1
-b]thiazol-2-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 "2021.10.14"
},
value sval "N-(4-fluorophenyl)-2-[4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1
-b]thiazol-2-ylidene)methyl]phenoxy]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-[4-[(E)-(3-oxo-5,6-dihy
droimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]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-[4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1
-b][1,3]thiazol-2-ylidene)methyl]phenoxy]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-[4-[(E)-(3-oxidanylidene-5,6-dihydroi
midazo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]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 "N-(4-fluorophenyl)-2-[4-[(E)-(3-keto-5,6-dihydroimidazo[2,
1-b]thiazol-2-ylidene)methyl]phenoxy]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/C20H16FN3O3S/c21-14-3-5-15(6-4-14)23-18(25)12-27-
16-7-1-13(2-8-16)11-17-19(26)24-10-9-22-20(24)28-17/h1-8,11H,9-10,12H2,(H,23,2
5)/b17-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JOBUKKLYZALOPJ-GZTJUZNOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "397.08964072"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H16FN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "397.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)F)SC2=N1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)F)/SC2=N1"
},
{
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 { 963, 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 "397.08964072"
}
},
count {
heavy-atom 28,
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 3
}
}
}