PC-Compounds ::= {
{
id {
id cid 24415317
},
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
},
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,
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,
3,
4,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33
},
aid2 {
15,
17,
10,
19,
9,
22,
23,
16,
17,
23,
26,
46,
30,
11,
12,
14,
10,
11,
13,
34,
13,
35,
36,
18,
37,
16,
20,
21,
18,
30,
23,
38,
39,
24,
40,
25,
41,
27,
42,
43,
25,
44,
45,
28,
29,
47,
48,
49,
31,
50,
32,
51,
33,
52,
33,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
triple,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 8,
lbottom 37,
right 18,
rtop 30,
rbottom 17,
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,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 127619, 10, -4 },
{ 46783, 10, -4 },
{ 127619, 10, -4 },
{ 72619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 112619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 92619, 10, -4 },
{ 122619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 137619, 10, -4 },
{ 97619, 10, -4 },
{ 142619, 10, -4 },
{ 142619, 10, -4 },
{ 67619, 10, -4 },
{ 152619, 10, -4 },
{ 152619, 10, -4 },
{ 157619, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 64519, 10, -4 },
{ 113695, 10, -4 },
{ 106793, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 87869, 10, -4 },
{ 87869, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 124519, 10, -4 },
{ 92249, 10, -4 },
{ 100719, 10, -4 },
{ 102988, 10, -4 },
{ 139519, 10, -4 },
{ 139519, 10, -4 },
{ 155719, 10, -4 },
{ 155719, 10, -4 },
{ 163819, 10, -4 }
},
y {
{ 21038, 10, -4 },
{ 433, 10, -3 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ 4943, 10, -4 },
{ 21651, 10, -4 },
{ 30311, 10, -4 },
{ 433, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -433, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ 433, 10, -3 },
{ 1799, 10, -3 },
{ 799, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ 2299, 10, -3 },
{ 299, 10, -3 },
{ -21651, 10, -4 },
{ 1299, 10, -3 },
{ 1799, 10, -3 },
{ 799, 10, -3 },
{ 21651, 10, -4 },
{ -30311, 10, -4 },
{ 1299, 10, -3 },
{ 30311, 10, -4 },
{ 21651, 10, -4 },
{ 1299, 10, -3 },
{ 30311, 10, -4 },
{ 21651, 10, -4 },
{ -9699, 10, -4 },
{ 1836, 10, -3 },
{ 1836, 10, -3 },
{ -1039, 10, -4 },
{ 19096, 10, -4 },
{ 15111, 10, -4 },
{ 2919, 10, -3 },
{ -321, 10, -3 },
{ -17665, 10, -4 },
{ -25636, 10, -4 },
{ 2109, 10, -3 },
{ 489, 10, -3 },
{ 2702, 10, -3 },
{ -33411, 10, -4 },
{ -3568, 10, -3 },
{ -27211, 10, -4 },
{ 7621, 10, -4 },
{ 3568, 10, -3 },
{ 7621, 10, -4 },
{ 3568, 10, -3 },
{ 21651, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
8,
8,
9,
9,
10,
12,
15,
15,
16,
20,
21,
24,
26,
26,
28,
29,
31,
32
},
aid2 {
15,
17,
16,
17,
11,
12,
10,
11,
13,
13,
16,
20,
21,
24,
25,
25,
28,
29,
31,
32,
33,
33
}
}
}
}
}
},
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 { 73, 10, 1 }
},
{
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 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
C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A
3848983C76EC980FA6A2E4B19F87382AE4D411FAE80790C0100E20000100000041004000020000
008200000000000000'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-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-ethox
y-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-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-etho
xyphenoxy]-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-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]
-2-ethoxyphenoxy]-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-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-etho
xyphenoxy]-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-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-eth
oxy-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-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-ethox
y-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/C26H21N3O3S/c1-2-31-23-15-18(14-19(16-27)26-29-21
-10-6-7-11-24(21)33-26)12-13-22(23)32-17-25(30)28-20-8-4-3-5-9-20/h3-15H,2,17H
2,1H3,(H,28,30)/b19-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JOOZUNXPEAQUOB-XMHGGMMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "455.13036271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H21N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=C
C=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C
C=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 { 113, 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 "455.13036271"
}
},
count {
heavy-atom 33,
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
}
}
}