PC-Compounds ::= {
{
id {
id cid 2283445
},
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 {
s,
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,
c,
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,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
26,
27,
28,
28,
28
},
aid2 {
10,
12,
11,
17,
21,
25,
8,
10,
11,
9,
10,
20,
25,
40,
9,
29,
30,
31,
32,
12,
13,
14,
33,
15,
16,
18,
34,
19,
35,
18,
19,
36,
37,
23,
24,
25,
38,
39,
26,
27,
28,
26,
41,
27,
42,
43,
44,
45,
46,
47
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 1,
lbottom 11,
right 13,
rtop 33,
rbottom 14,
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
},
conformers {
{
x {
{ 100878, 10, -4 },
{ 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 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 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 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 }
},
y {
{ -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 },
{ 17036, 10, -4 },
{ -285, 10, -4 },
{ 34356, 10, -4 },
{ 25696, 10, -4 },
{ 17036, 10, -4 },
{ 8375, 10, -4 },
{ 34356, 10, -4 },
{ 25696, 10, -4 },
{ 43016, 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 },
{ 46116, 10, -4 },
{ 48386, 10, -4 },
{ 39916, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
11,
14,
14,
15,
16,
17,
17,
20,
20,
22,
22,
23,
24
},
aid2 {
10,
12,
10,
11,
12,
15,
16,
18,
19,
18,
19,
23,
24,
26,
27,
26,
27
}
}
}
}
}
},
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 { 662, 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 5
},
{
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 '00000371E07B30004000000000000000000000000001620000003060
00000000100000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122
100988004E6CC80E6622C4B99F973828E4D611D8E98790C0000E28000000000000005000000000
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 "2-[4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-yliden
e)methyl]phenoxy]-N-(p-tolyl)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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 "2-[4-[(E)-(3-keto-5,6-dihydroimidazo[2,1-b]thiazol-2-ylide
ne)methyl]phenoxy]-N-(p-tolyl)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/C21H19N3O3S/c1-14-2-6-16(7-3-14)23-19(25)13-27-17
-8-4-15(5-9-17)12-18-20(26)24-11-10-22-21(24)28-18/h2-9,12H,10-11,13H2,1H3,(H,
23,25)/b18-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZHQSYZQOEHFYNV-LDADJPATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "393.11471265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H19N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "393.5"
},
{
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)NC(=O)COC2=CC=C(C=C2)C=C3C(=O)N4CCN=C4S3"
},
{
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)NC(=O)COC2=CC=C(C=C2)/C=C/3\C(=O)N4CCN=C4S3"
},
{
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 "393.11471265"
}
},
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 -1
}
}
}