PC-Compounds ::= {
{
id {
id cid 52103716
},
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,
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
},
charge {
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
16,
20,
18,
24,
9,
12,
11,
30,
29,
19,
24,
24,
29,
34,
11,
14,
13,
15,
17,
13,
16,
35,
36,
37,
15,
38,
39,
40,
41,
21,
42,
19,
22,
23,
27,
28,
29,
34,
25,
43,
26,
44,
26,
45,
46,
31,
47,
32,
48,
49,
50,
51,
33,
52,
33,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
triple,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 24,
right 29,
rtop 5,
rbottom 21,
parity any,
type planar
},
planar {
left 17,
ltop 10,
lbottom 42,
right 21,
rtop 34,
rbottom 29,
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 {
{ 142619, 10, -4 },
{ 46783, 10, -4 },
{ 122619, 10, -4 },
{ 112619, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 87619, 10, -4 },
{ 112619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 127619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 137619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 152619, 10, -4 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 52619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 157619, 10, -4 },
{ 157619, 10, -4 },
{ 67619, 10, -4 },
{ 107619, 10, -4 },
{ 167619, 10, -4 },
{ 167619, 10, -4 },
{ 172619, 10, -4 },
{ 82619, 10, -4 },
{ 128695, 10, -4 },
{ 121793, 10, -4 },
{ 94519, 10, -4 },
{ 110719, 10, -4 },
{ 94519, 10, -4 },
{ 136542, 10, -4 },
{ 143445, 10, -4 },
{ 79519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 154519, 10, -4 },
{ 154519, 10, -4 },
{ 102249, 10, -4 },
{ 104519, 10, -4 },
{ 112988, 10, -4 },
{ 170719, 10, -4 },
{ 170719, 10, -4 },
{ 178819, 10, -4 }
},
y {
{ 16651, 10, -4 },
{ 24698, 10, -4 },
{ -67, 10, -3 },
{ -1799, 10, -3 },
{ -67, 10, -3 },
{ 8603, 10, -4 },
{ 16651, 10, -4 },
{ 25311, 10, -4 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ -933, 10, -3 },
{ 799, 10, -3 },
{ -933, 10, -3 },
{ 799, 10, -3 },
{ 799, 10, -3 },
{ 799, 10, -3 },
{ -67, 10, -3 },
{ 21651, 10, -4 },
{ 11651, 10, -4 },
{ 16651, 10, -4 },
{ 799, 10, -3 },
{ 26651, 10, -4 },
{ 6651, 10, -4 },
{ 16651, 10, -4 },
{ 21651, 10, -4 },
{ 11651, 10, -4 },
{ 799, 10, -3 },
{ 25311, 10, -4 },
{ 799, 10, -3 },
{ -26651, 10, -4 },
{ 799, 10, -3 },
{ 25311, 10, -4 },
{ 16651, 10, -4 },
{ 16651, 10, -4 },
{ 14096, 10, -4 },
{ 10111, 10, -4 },
{ -147, 10, -2 },
{ 1336, 10, -3 },
{ 1336, 10, -3 },
{ 1885, 10, -4 },
{ 587, 10, -3 },
{ -6039, 10, -4 },
{ 32851, 10, -4 },
{ 451, 10, -4 },
{ 24751, 10, -4 },
{ 8551, 10, -4 },
{ 2621, 10, -4 },
{ 3068, 10, -3 },
{ -23551, 10, -4 },
{ -3202, 10, -3 },
{ -29751, 10, -4 },
{ 2621, 10, -4 },
{ 3068, 10, -3 },
{ 16651, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
7,
9,
9,
10,
10,
11,
14,
18,
18,
19,
20,
20,
22,
23,
25,
27,
28,
31,
32
},
aid2 {
18,
24,
19,
24,
29,
11,
14,
13,
15,
13,
15,
19,
22,
23,
27,
28,
25,
26,
26,
31,
32,
33,
33
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 762, 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 8
},
{
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 0
},
{
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 9
},
{
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 '00000371E07B30006000000000000000000000000001600000003060
C000000000005801F400001E04000000000C0CA5DE02B3D7B2081408B40724626400A3F8A9612A
3848983C36EC988DA6A2E4B19B86382AE4C0136AE82790C0100E20000100000041004000020000
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 "(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-(2-ph
enylsulfanylethoxy)phenyl]prop-2-enimidate"
},
{
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 "(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(p
henylthio)ethoxy]phenyl]-2-propenimidate"
},
{
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 "(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-m
ethoxy-4-(2-phenylsulfanylethoxy)phenyl]prop-2-enimidate"
},
{
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 "(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-(2-ph
enylsulfanylethoxy)phenyl]prop-2-enimidate"
},
{
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 "(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-(2-ph
enylsulfanylethoxy)phenyl]prop-2-enimidate"
},
{
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 "(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(p
henylthio)ethoxy]phenyl]acrylimidate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H21N3O3S2/c1-31-23-16-18(11-12-22(23)32-13-14-
33-20-7-3-2-4-8-20)15-19(17-27)25(30)29-26-28-21-9-5-6-10-24(21)34-26/h2-12,15
-16H,13-14H2,1H3,(H,28,29,30)/p-1/b19-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WDUOXKTXRUYCRC-XDJHFCHBSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 72, 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 "486.09460886"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H20N3O3S2-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=CC(=C1)C=C(C#N)C(=NC2=NC3=CC=CC=C3S2)[O-])OCCSC4=
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 "COC1=C(C=CC(=C1)/C=C(\C#N)/C(=NC2=NC3=CC=CC=C3S2)[O-])OCCS
C4=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 { 144, 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 "486.09460886"
}
},
count {
heavy-atom 34,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 1,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}