PC-Compounds ::= {
{
id {
id cid 35261847
},
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,
54,
55,
56,
57,
58,
59
},
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,
c,
c,
h,
h,
h,
h,
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,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
11,
12,
10,
19,
24,
27,
8,
10,
11,
11,
18,
27,
29,
54,
9,
35,
36,
13,
37,
38,
12,
14,
39,
40,
41,
15,
42,
16,
17,
20,
43,
21,
44,
22,
23,
20,
21,
45,
46,
25,
47,
26,
48,
27,
49,
50,
28,
51,
28,
52,
53,
30,
31,
32,
55,
33,
56,
34,
57,
34,
58,
59
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 1,
lbottom 10,
right 14,
rtop 15,
rbottom 42,
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,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 63776, 10, -4 },
{ 48255, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 65468, 10, -4 },
{ 80413, 10, -4 },
{ 2866, 10, -3 },
{ 69535, 10, -4 },
{ 63657, 10, -4 },
{ 55686, 10, -4 },
{ 70468, 10, -4 },
{ 54641, 10, -4 },
{ 67725, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 86291, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 82224, 10, -4 },
{ 96236, 10, -4 },
{ 3732, 10, -3 },
{ 88101, 10, -4 },
{ 102114, 10, -4 },
{ 3732, 10, -3 },
{ 98047, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 74675, 10, -4 },
{ 73842, 10, -4 },
{ 58517, 10, -4 },
{ 5935, 10, -3 },
{ 73389, 10, -4 },
{ 70246, 10, -4 },
{ 62061, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 76057, 10, -4 },
{ 98758, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 8558, 10, -3 },
{ 10828, 10, -3 },
{ 101691, 10, -4 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 2424, 10, -3 },
{ 44944, 10, -4 },
{ -16693, 10, -4 },
{ -36693, 10, -4 },
{ 40332, 10, -4 },
{ 30626, 10, -4 },
{ -36693, 10, -4 },
{ 49467, 10, -4 },
{ 57557, 10, -4 },
{ 38252, 10, -4 },
{ 31671, 10, -4 },
{ 28307, 10, -4 },
{ 66693, 10, -4 },
{ 23307, 10, -4 },
{ 13307, 10, -4 },
{ 8307, 10, -4 },
{ 8307, 10, -4 },
{ 38716, 10, -4 },
{ -6693, 10, -4 },
{ -1693, 10, -4 },
{ -1693, 10, -4 },
{ 47852, 10, -4 },
{ 37671, 10, -4 },
{ -21693, 10, -4 },
{ 55942, 10, -4 },
{ 45761, 10, -4 },
{ -31693, 10, -4 },
{ 54897, 10, -4 },
{ -46693, 10, -4 },
{ -51693, 10, -4 },
{ -51693, 10, -4 },
{ -61693, 10, -4 },
{ -61693, 10, -4 },
{ -66693, 10, -4 },
{ 46, 10, -1 },
{ 53927, 10, -4 },
{ 61024, 10, -4 },
{ 53097, 10, -4 },
{ 64171, 10, -4 },
{ 72357, 10, -4 },
{ 69214, 10, -4 },
{ 26407, 10, -4 },
{ 11407, 10, -4 },
{ 11407, 10, -4 },
{ -4793, 10, -4 },
{ -4793, 10, -4 },
{ 485, 10, -2 },
{ 32007, 10, -4 },
{ -15867, 10, -4 },
{ -22769, 10, -4 },
{ 61606, 10, -4 },
{ 45113, 10, -4 },
{ 59912, 10, -4 },
{ -33593, 10, -4 },
{ -48593, 10, -4 },
{ -48593, 10, -4 },
{ -64793, 10, -4 },
{ -64793, 10, -4 },
{ -72893, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
17,
18,
18,
19,
19,
22,
23,
25,
26,
29,
29,
30,
31,
32,
33
},
aid2 {
16,
17,
20,
21,
22,
23,
20,
21,
25,
26,
28,
28,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 748, 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 8
},
{
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
C0000000000000015000001E04100000000C0CE1D80633C683C00408A802255274028218016122
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)-(4-oxo-2-phenylimino-3-propyl-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)-(4-oxo-2-phenylimino-3-propyl-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)-(4-oxo-2-phenylimino-3-propyl-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)-(4-oxo-2-phenylimino-3-propyl-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)-(4-oxidanylidene-2-phenylimino-3-propyl-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-2-phenylimino-3-propyl-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/C27H25N3O3S/c1-2-17-30-26(32)24(34-27(30)29-22-11
-7-4-8-12-22)18-20-13-15-23(16-14-20)33-19-25(31)28-21-9-5-3-6-10-21/h3-16,18H
,2,17,19H2,1H3,(H,28,31)/b24-18-,29-27?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CTOJZIGBOOLHTB-OOBWJGTRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.16166284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H25N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1C(=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 "CCCN1C(=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 "471.16166284"
}
},
count {
heavy-atom 34,
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
}
}
}