PC-Compounds ::= {
{
id {
id cid 5473758
},
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
},
element {
s,
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
8,
11,
10,
12,
5,
7,
8,
6,
9,
10,
11,
13,
12,
14,
17,
28,
29,
19,
18,
30,
31,
20,
15,
16,
21,
32,
22,
33,
23,
34,
24,
35,
36,
37,
38,
39,
40,
41,
25,
42,
26,
43,
23,
44,
24,
45,
46,
47,
27,
48,
27,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 10,
ltop 2,
lbottom 4,
right 20,
rtop 26,
rbottom 43,
parity same,
type planar
},
planar {
left 19,
ltop 8,
lbottom 42,
right 25,
rtop 48,
rbottom 27,
parity opposite,
type planar
},
planar {
left 26,
ltop 20,
lbottom 49,
right 27,
rtop 50,
rbottom 25,
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
},
conformers {
{
x {
{ 93568, 10, -4 },
{ 46783, 10, -4 },
{ 107506, 10, -4 },
{ 46783, 10, -4 },
{ 109598, 10, -4 },
{ 3732, 10, -3 },
{ 114184, 10, -4 },
{ 97619, 10, -4 },
{ 49889, 10, -4 },
{ 52619, 10, -4 },
{ 100938, 10, -4 },
{ 3732, 10, -3 },
{ 118258, 10, -4 },
{ 2866, 10, -3 },
{ 100938, 10, -4 },
{ 2866, 10, -3 },
{ 12397, 10, -3 },
{ 43211, 10, -4 },
{ 92619, 10, -4 },
{ 62619, 10, -4 },
{ 118258, 10, -4 },
{ 2, 10, 0 },
{ 109598, 10, -4 },
{ 2, 10, 0 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 116497, 10, -4 },
{ 108921, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 123628, 10, -4 },
{ 2866, 10, -3 },
{ 95569, 10, -4 },
{ 2866, 10, -3 },
{ 122691, 10, -4 },
{ 130036, 10, -4 },
{ 125248, 10, -4 },
{ 47826, 10, -4 },
{ 3907, 10, -3 },
{ 38596, 10, -4 },
{ 95719, 10, -4 },
{ 65719, 10, -4 },
{ 123628, 10, -4 },
{ 14631, 10, -4 },
{ 109598, 10, -4 },
{ 14631, 10, -4 },
{ 79519, 10, -4 },
{ 64519, 10, -4 },
{ 80719, 10, -4 }
},
y {
{ -19192, 10, -4 },
{ 782, 10, -3 },
{ -11144, 10, -4 },
{ 23914, 10, -4 },
{ -20862, 10, -4 },
{ 20867, 10, -4 },
{ -3701, 10, -4 },
{ -10114, 10, -4 },
{ 3342, 10, -3 },
{ 15867, 10, -4 },
{ -25862, 10, -4 },
{ 10867, 10, -4 },
{ -25862, 10, -4 },
{ 25867, 10, -4 },
{ -35862, 10, -4 },
{ 5867, 10, -4 },
{ -5764, 10, -4 },
{ 40862, 10, -4 },
{ -1454, 10, -4 },
{ 15867, 10, -4 },
{ -35862, 10, -4 },
{ 20867, 10, -4 },
{ -40862, 10, -4 },
{ 10867, 10, -4 },
{ -1454, 10, -4 },
{ 7207, 10, -4 },
{ 7207, 10, -4 },
{ 2051, 10, -4 },
{ -425, 10, -4 },
{ 30499, 10, -4 },
{ 38298, 10, -4 },
{ -22762, 10, -4 },
{ 32067, 10, -4 },
{ -38962, 10, -4 },
{ -333, 10, -4 },
{ -1183, 10, -3 },
{ -7042, 10, -4 },
{ 303, 10, -4 },
{ 45003, 10, -4 },
{ 45477, 10, -4 },
{ 36722, 10, -4 },
{ 3916, 10, -4 },
{ 21236, 10, -4 },
{ -38962, 10, -4 },
{ 23967, 10, -4 },
{ -47062, 10, -4 },
{ 7767, 10, -4 },
{ -6823, 10, -4 },
{ 1837, 10, -4 },
{ 12576, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
5,
5,
6,
6,
11,
12,
13,
14,
15,
16,
21,
22
},
aid2 {
8,
11,
5,
8,
11,
13,
12,
14,
15,
16,
21,
22,
23,
24,
23,
24
}
}
}
}
}
},
charge 1,
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 { 537, 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 3
},
{
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 0
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B0000600000000000000000000000000162C000003060
0000000000005801F400001C04000000000808C1560432C1B30C1008A4012462440083F0A0610A
3848D83C3864980820A2E09191842008608000E8C8071000000000000000000001000000000000
000200000000000000'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 "(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-
2-yl)penta-2,4-dienylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-
2-yl)penta-2,4-dienylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,
3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-
2-yl)penta-2,4-dienylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-
2-yl)penta-2,4-dienylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-
2-yl)penta-2,4-dienylidene]-1,3-benzothiazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)1
6-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FYXWDSGGZAMYFZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "391.13026609"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H23N2S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "391.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN\1C2=CC=CC=C2S/C1=C\C=C\C=C\C3=[N+](C4=CC=CC=C4S3)CC"
},
{
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 { 607, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "391.13026609"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}