PC-Compounds ::= {
{
id {
id cid 1208503
},
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,
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,
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,
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,
28,
29,
29,
29
},
aid2 {
11,
13,
12,
18,
21,
26,
29,
23,
9,
11,
12,
10,
11,
22,
23,
41,
10,
30,
31,
32,
33,
13,
14,
15,
34,
16,
17,
19,
35,
20,
36,
19,
20,
37,
38,
23,
39,
40,
24,
25,
27,
42,
28,
43,
27,
28,
44,
45,
46,
47,
48
},
order {
single,
single,
double,
single,
single,
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,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 1,
lbottom 12,
right 14,
rtop 15,
rbottom 34,
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 {
{ 110878, 10, -4 },
{ 107788, 10, -4 },
{ 75, 10, -1 },
{ 3, 10, 0 },
{ 65, 10, -1 },
{ 120388, 10, -4 },
{ 129851, 10, -4 },
{ 5, 10, 0 },
{ 129851, 10, -4 },
{ 135687, 10, -4 },
{ 120388, 10, -4 },
{ 110878, 10, -4 },
{ 105, 10, -1 },
{ 95, 10, -1 },
{ 9, 10, 0 },
{ 95, 10, -1 },
{ 8, 10, 0 },
{ 8, 10, 0 },
{ 9, 10, 0 },
{ 75, 10, -1 },
{ 65, 10, -1 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 135224, 10, -4 },
{ 12734, 10, -3 },
{ 140295, 10, -4 },
{ 140295, 10, -4 },
{ 919, 10, -2 },
{ 1012, 10, -2 },
{ 769, 10, -2 },
{ 931, 10, -2 },
{ 688, 10, -2 },
{ 66077, 10, -4 },
{ 59174, 10, -4 },
{ 469, 10, -2 },
{ 562, 10, -2 },
{ 319, 10, -2 },
{ 481, 10, -2 },
{ 238, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 22081, 10, -4 },
{ 47772, 10, -4 },
{ -447, 10, -3 },
{ -47772, 10, -4 },
{ -21791, 10, -4 },
{ 35171, 10, -4 },
{ 22123, 10, -4 },
{ -1313, 10, -3 },
{ 38218, 10, -4 },
{ 30171, 10, -4 },
{ 25171, 10, -4 },
{ 38261, 10, -4 },
{ 30171, 10, -4 },
{ 30171, 10, -4 },
{ 2151, 10, -3 },
{ 1285, 10, -3 },
{ 2151, 10, -3 },
{ 419, 10, -3 },
{ 419, 10, -3 },
{ 1285, 10, -3 },
{ -447, 10, -3 },
{ -21791, 10, -4 },
{ -1313, 10, -3 },
{ -30451, 10, -4 },
{ -21791, 10, -4 },
{ -39111, 10, -4 },
{ -39111, 10, -4 },
{ -30451, 10, -4 },
{ -47772, 10, -4 },
{ 4131, 10, -3 },
{ 43887, 10, -4 },
{ 26024, 10, -4 },
{ 34318, 10, -4 },
{ 3554, 10, -3 },
{ 1285, 10, -3 },
{ 2688, 10, -3 },
{ -1179, 10, -4 },
{ 1285, 10, -3 },
{ 1636, 10, -4 },
{ -235, 10, -3 },
{ -7761, 10, -4 },
{ -30451, 10, -4 },
{ -16421, 10, -4 },
{ -44481, 10, -4 },
{ -30451, 10, -4 },
{ -41572, 10, -4 },
{ -47772, 10, -4 },
{ -53972, 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,
26
},
aid2 {
11,
13,
11,
12,
13,
16,
17,
19,
20,
19,
20,
24,
25,
27,
28,
27,
28
}
}
}
}
}
},
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 { 679, 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 6
},
{
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 '00000371E07B38004000000000000000000000000001620000003060
00000000100000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122
100988004E6CC80E6622C4B99F973828E4D611D8E987B0C0000E20400000000000004080000000
000000000000000000'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-methoxyphenyl)-2-[4-[(Z)-(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 "2021.05.07"
},
value sval "N-(4-methoxyphenyl)-2-[4-[(Z)-(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 "2021.05.07"
},
value sval "N-(4-methoxyphenyl)-2-[4-[(Z)-(3-oxo-5,6-dih
ydroimidazo[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 "2021.05.07"
},
value sval "N-(4-methoxyphenyl)-2-[4-[(Z)-(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 "2021.05.07"
},
value sval "N-(4-methoxyphenyl)-2-[4-[(Z)-(3-oxidanylidene-5,6-dihydro
imidazo[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 "2021.05.07"
},
value sval "2-[4-[(Z)-(3-keto-5,6-dihydroimidazo[2,1-b]thiazol-2-ylide
ne)methyl]phenoxy]-N-(4-methoxyphenyl)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/C21H19N3O4S/c1-27-16-8-4-15(5-9-16)23-19(25)13-28
-17-6-2-14(3-7-17)12-18-20(26)24-11-10-22-21(24)29-18/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 "2021.05.07"
},
value sval "COBFDYKGQKIORQ-PDGQHHTCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "409.10962727"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=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 "2021.05.07"
},
value sval "COC1=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 "2021.05.07"
},
value fval { 106, 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 "409.10962727"
}
},
count {
heavy-atom 29,
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
}
}
}