PC-Compounds ::= {
{
id {
id cid 1813204
},
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,
49,
50,
51,
52,
53
},
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,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
8,
11,
15,
20,
10,
21,
10,
11,
16,
11,
19,
21,
22,
43,
10,
12,
12,
13,
14,
33,
17,
34,
18,
35,
17,
18,
36,
37,
38,
39,
40,
23,
24,
21,
41,
42,
25,
26,
27,
44,
28,
45,
30,
46,
31,
47,
29,
48,
29,
49,
50,
32,
51,
32,
52,
53
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 1,
lbottom 10,
right 12,
rtop 9,
rbottom 33,
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,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 63776, 10, -4 },
{ 45981, 10, -4 },
{ 48255, 10, -4 },
{ 45981, 10, -4 },
{ 65468, 10, -4 },
{ 80413, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 55686, 10, -4 },
{ 70468, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 69535, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 86291, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 96236, 10, -4 },
{ 82224, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 102114, 10, -4 },
{ 88101, 10, -4 },
{ 98047, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 75199, 10, -4 },
{ 72057, 10, -4 },
{ 63871, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 23291, 10, -4 },
{ 98758, 10, -4 },
{ 76057, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 10828, 10, -3 },
{ 8558, 10, -3 },
{ 101691, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ 29615, 10, -4 },
{ -11317, 10, -4 },
{ 50319, 10, -4 },
{ -31317, 10, -4 },
{ 45707, 10, -4 },
{ 36002, 10, -4 },
{ -31317, 10, -4 },
{ 33683, 10, -4 },
{ 18683, 10, -4 },
{ 43628, 10, -4 },
{ 37047, 10, -4 },
{ 28683, 10, -4 },
{ 13683, 10, -4 },
{ 13683, 10, -4 },
{ -1317, 10, -4 },
{ 54842, 10, -4 },
{ 3683, 10, -4 },
{ 3683, 10, -4 },
{ 44092, 10, -4 },
{ -16317, 10, -4 },
{ -26317, 10, -4 },
{ -41317, 10, -4 },
{ 43046, 10, -4 },
{ 53227, 10, -4 },
{ -46317, 10, -4 },
{ -46317, 10, -4 },
{ 51137, 10, -4 },
{ 61317, 10, -4 },
{ 60272, 10, -4 },
{ -56317, 10, -4 },
{ -56317, 10, -4 },
{ -61317, 10, -4 },
{ 31783, 10, -4 },
{ 16783, 10, -4 },
{ 16783, 10, -4 },
{ 52321, 10, -4 },
{ 60506, 10, -4 },
{ 57364, 10, -4 },
{ 583, 10, -4 },
{ 583, 10, -4 },
{ -10491, 10, -4 },
{ -17394, 10, -4 },
{ -28217, 10, -4 },
{ 37382, 10, -4 },
{ 53875, 10, -4 },
{ -43217, 10, -4 },
{ -43217, 10, -4 },
{ 50488, 10, -4 },
{ 66981, 10, -4 },
{ 65288, 10, -4 },
{ -59417, 10, -4 },
{ -59417, 10, -4 },
{ -67517, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
13,
14,
15,
15,
19,
19,
22,
22,
23,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
13,
14,
17,
18,
17,
18,
23,
24,
25,
26,
27,
28,
30,
31,
29,
29,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 718, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07B30004000000000000000000000000001600000003060
C0000000000000015000001E04100000000C0CA1D80633C683C00408A802255274028218016122
100988004E6CC80E2622C4B99F873828E4D611D8E98790C0000E20000000000000004000000000
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 "2-[4-[(Z)-(3-methyl-4-oxo-2-phenylimino-thiazolidin-5-ylid
ene)methyl]phenoxy]-N-phenyl-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 "2-[4-[(Z)-(3-methyl-4-oxo-2-phenylimino-5-thiazolidinylide
ne)methyl]phenoxy]-N-phenylacetamide"
},
{
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 "2-[4-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazol
idin-5-ylidene)methyl]phenoxy]-N-phenylacetamide"
},
{
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 "2-[4-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-
ylidene)methyl]phenoxy]-N-phenylacetamide"
},
{
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 "2-[4-[(Z)-(3-methyl-4-oxidanylidene-2-phenylimino-1,3-thia
zolidin-5-ylidene)methyl]phenoxy]-N-phenyl-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)-(4-keto-3-methyl-2-phenylimino-thiazolidin-5-yli
dene)methyl]phenoxy]-N-phenyl-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/C25H21N3O3S/c1-28-24(30)22(32-25(28)27-20-10-6-3-
7-11-20)16-18-12-14-21(15-13-18)31-17-23(29)26-19-8-4-2-5-9-19/h2-16H,17H2,1H3
,(H,26,29)/b22-16-,27-25?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HZRGEBLDRWVLAF-MTTLQMSQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "443.13036271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H21N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "443.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)SC1=NC4=CC=CC
=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=O)/C(=C/C2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)/SC1=NC4=CC
=CC=C4"
},
{
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 { 963, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "443.13036271"
}
},
count {
heavy-atom 32,
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
}
}
}