PC-Compounds ::= {
{
id {
id cid 6003433
},
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,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
31,
31,
31,
33,
33,
33
},
aid2 {
13,
17,
9,
20,
10,
33,
22,
19,
22,
40,
14,
17,
32,
11,
12,
15,
10,
16,
11,
34,
16,
35,
14,
23,
24,
18,
36,
37,
18,
32,
25,
26,
22,
38,
39,
27,
28,
31,
29,
41,
30,
42,
27,
43,
28,
44,
45,
46,
30,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
triple,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 8,
lbottom 36,
right 18,
rtop 32,
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 },
{ 127619, 10, -4 },
{ 46783, 10, -4 },
{ 72619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 137619, 10, -4 },
{ 112619, 10, -4 },
{ 157619, 10, -4 },
{ 122619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 142619, 10, -4 },
{ 142619, 10, -4 },
{ 152619, 10, -4 },
{ 152619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 167619, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 64519, 10, -4 },
{ 95719, 10, -4 },
{ 113695, 10, -4 },
{ 106793, 10, -4 },
{ 124519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 139519, 10, -4 },
{ 139519, 10, -4 },
{ 155719, 10, -4 },
{ 155719, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 167619, 10, -4 },
{ 173819, 10, -4 },
{ 167619, 10, -4 },
{ 87249, 10, -4 },
{ 89519, 10, -4 },
{ 97988, 10, -4 }
},
y {
{ 16708, 10, -4 },
{ -0, 10, 0 },
{ -1732, 10, -3 },
{ -0, 10, 0 },
{ 1732, 10, -3 },
{ 613, 10, -4 },
{ 25981, 10, -4 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -866, 10, -3 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 1866, 10, -3 },
{ -134, 10, -3 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ -25981, 10, -4 },
{ -1403, 10, -3 },
{ 1403, 10, -3 },
{ -5369, 10, -4 },
{ 1403, 10, -3 },
{ 14766, 10, -4 },
{ 10781, 10, -4 },
{ 2269, 10, -3 },
{ 2486, 10, -3 },
{ -754, 10, -3 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 1676, 10, -3 },
{ 56, 10, -3 },
{ 1112, 10, -3 },
{ 1732, 10, -3 },
{ 23521, 10, -4 },
{ -22881, 10, -4 },
{ -3135, 10, -3 },
{ -29081, 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,
6,
6,
8,
8,
9,
9,
10,
12,
13,
13,
14,
19,
19,
21,
21,
23,
24,
25,
26,
29
},
aid2 {
13,
17,
14,
17,
11,
12,
10,
16,
11,
16,
14,
23,
24,
25,
26,
27,
28,
29,
30,
27,
28,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 742, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000000000001600000003060
C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A
3848983C76EC980FA6A2E4B19F87382AE4D411FAE80790C0100E28000100000041005000020000
008200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-metho
xy-phenoxy]-N-(p-tolyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-meth
oxyphenoxy]-N-(4-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]
-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-meth
oxyphenoxy]-N-(4-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-met
hoxy-phenoxy]-N-(4-methylphenyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-metho
xy-phenoxy]-N-(p-tolyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H21N3O3S/c1-17-7-10-20(11-8-17)28-25(30)16-32-
22-12-9-18(14-23(22)31-2)13-19(15-27)26-29-21-5-3-4-6-24(21)33-26/h3-14H,16H2,
1-2H3,(H,28,30)/b19-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WUJMATNHQMVECE-CPNJWEJPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 54, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.13036271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H21N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C
4S3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)/C=C(\C#N)/C3=NC4=CC=C
C=C4S3)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 113, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
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
}
}
}