PC-Compounds ::= {
{
id {
id cid 20746455
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
19,
21,
21,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30
},
aid2 {
20,
24,
15,
23,
6,
7,
14,
20,
25,
31,
9,
10,
19,
32,
33,
12,
13,
18,
12,
34,
13,
35,
16,
17,
21,
36,
37,
38,
39,
40,
16,
22,
41,
20,
31,
22,
42,
43,
44,
45,
23,
46,
47,
28,
25,
26,
27,
29,
48,
30,
49,
50,
51,
52,
30,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 11,
ltop 16,
lbottom 21,
right 17,
rtop 31,
rbottom 20,
parity opposite,
type planar
},
planar {
left 18,
ltop 8,
lbottom 42,
right 22,
rtop 47,
rbottom 15,
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 },
{ 77619, 10, -4 },
{ 137619, 10, -4 },
{ 46783, 10, -4 },
{ 72619, 10, -4 },
{ 127619, 10, -4 },
{ 142619, 10, -4 },
{ 107619, 10, -4 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 67619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 142619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 97619, 10, -4 },
{ 152619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 136793, 10, -4 },
{ 143695, 10, -4 },
{ 125719, 10, -4 },
{ 125719, 10, -4 },
{ 109519, 10, -4 },
{ 109519, 10, -4 },
{ 147988, 10, -4 },
{ 145719, 10, -4 },
{ 137249, 10, -4 },
{ 80719, 10, -4 },
{ 94519, 10, -4 },
{ 152619, 10, -4 },
{ 158819, 10, -4 },
{ 152619, 10, -4 },
{ 56419, 10, -4 },
{ 95719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 57249, 10, -4 },
{ 59519, 10, -4 },
{ 67988, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 16708, 10, -4 },
{ -1732, 10, -3 },
{ -1732, 10, -3 },
{ 613, 10, -4 },
{ 25981, 10, -4 },
{ -1732, 10, -3 },
{ -25981, 10, -4 },
{ -1732, 10, -3 },
{ -866, 10, -3 },
{ -25981, 10, -4 },
{ 0, 10, 0 },
{ -866, 10, -3 },
{ -25981, 10, -4 },
{ -866, 10, -3 },
{ -866, 10, -3 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ -1732, 10, -3 },
{ -25981, 10, -4 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ -866, 10, -3 },
{ -1732, 10, -3 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 1866, 10, -3 },
{ -134, 10, -3 },
{ -25981, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ -28101, 10, -4 },
{ -32087, 10, -4 },
{ -3291, 10, -4 },
{ -3135, 10, -3 },
{ -3291, 10, -4 },
{ -3135, 10, -3 },
{ -1176, 10, -3 },
{ -3291, 10, -4 },
{ -556, 10, -3 },
{ 5369, 10, -4 },
{ -2269, 10, -3 },
{ -32181, 10, -4 },
{ -25981, 10, -4 },
{ -19781, 10, -4 },
{ -866, 10, -3 },
{ -3291, 10, -4 },
{ 2486, 10, -3 },
{ -754, 10, -3 },
{ -22881, 10, -4 },
{ -3135, 10, -3 },
{ -29081, 10, -4 },
{ 1676, 10, -3 },
{ 56, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
6,
6,
8,
8,
9,
10,
24,
24,
25,
26,
27,
29
},
aid2 {
20,
24,
20,
25,
9,
10,
12,
13,
12,
13,
25,
26,
27,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 825, 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 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 5
},
{
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 '00000371E07B20004000000000000000000000000001600000003060
8000000000005801F400001E04000000000C0CC1DE0432C1B3081408B40724624400A3F8A0612A
3848983C38649808A4A2E0B191863008608000E8E8071080000E08000000000001001000000000
000200000000000000'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 "(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-[ethyl(methy
l)amino]phenyl]vinyl]-6-methyl-pyran-4-ylidene]acetonitrile"
},
{
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 "(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-[ethyl(methy
l)amino]phenyl]ethenyl]-6-methyl-4-pyranylidene]acetonitrile"
},
{
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 "(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[
4-[ethyl(methyl)amino]phenyl]ethenyl]-6-methylpyran-4-ylidene]acetonitrile"
},
{
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 "(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-[ethyl(methy
l)amino]phenyl]ethenyl]-6-methylpyran-4-ylidene]acetonitrile"
},
{
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 "(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-[ethyl(methy
l)amino]phenyl]ethenyl]-6-methyl-pyran-4-ylidene]ethanenitrile"
},
{
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 "(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-[ethyl(methy
l)amino]phenyl]vinyl]-6-methyl-pyran-4-ylidene]acetonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H23N3OS/c1-4-29(3)21-12-9-19(10-13-21)11-14-22
-16-20(15-18(2)30-22)23(17-27)26-28-24-7-5-6-8-25(24)31-26/h5-16H,4H2,1-3H3/b1
4-11+,23-20+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HZDVKYAQCMXOHG-LMRPHTDPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "425.15618354"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H23N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C)C1=CC=C(C=C1)C=CC2=CC(=C(C#N)C3=NC4=CC=CC=C4S3)C=C(O
2)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C)C1=CC=C(C=C1)/C=C/C2=C/C(=C(\C#N)/C3=NC4=CC=CC=C4S3)
/C=C(O2)C"
},
{
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 { 774, 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 "425.15618354"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}