PC-Compounds ::= {
{
id {
id cid 6364517
},
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 {
i,
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,
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 1,
value -1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
13,
14,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
8,
12,
9,
13,
6,
8,
10,
7,
9,
11,
12,
17,
13,
18,
15,
16,
21,
28,
29,
22,
30,
31,
19,
20,
15,
16,
23,
32,
33,
24,
34,
25,
35,
26,
36,
27,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
26,
47,
27,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 3,
lbottom 5,
right 16,
rtop 14,
rbottom 33,
parity same,
type planar
},
planar {
left 14,
ltop 16,
lbottom 23,
right 15,
rtop 32,
rbottom 8,
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 {
{ 47707, 10, -4 },
{ 63937, 10, -4 },
{ 32152, 10, -4 },
{ 77875, 10, -4 },
{ 32152, 10, -4 },
{ 79967, 10, -4 },
{ 2269, 10, -3 },
{ 67988, 10, -4 },
{ 37988, 10, -4 },
{ 84554, 10, -4 },
{ 35259, 10, -4 },
{ 71307, 10, -4 },
{ 2269, 10, -3 },
{ 52988, 10, -4 },
{ 62988, 10, -4 },
{ 47988, 10, -4 },
{ 88628, 10, -4 },
{ 1403, 10, -3 },
{ 71307, 10, -4 },
{ 1403, 10, -3 },
{ 94339, 10, -4 },
{ 2858, 10, -3 },
{ 47988, 10, -4 },
{ 88628, 10, -4 },
{ 5369, 10, -4 },
{ 79967, 10, -4 },
{ 5369, 10, -4 },
{ 86866, 10, -4 },
{ 7929, 10, -3 },
{ 40728, 10, -4 },
{ 39084, 10, -4 },
{ 66088, 10, -4 },
{ 51088, 10, -4 },
{ 93997, 10, -4 },
{ 1403, 10, -3 },
{ 65938, 10, -4 },
{ 1403, 10, -3 },
{ 9306, 10, -3 },
{ 100406, 10, -4 },
{ 95617, 10, -4 },
{ 33195, 10, -4 },
{ 2444, 10, -3 },
{ 23966, 10, -4 },
{ 42619, 10, -4 },
{ 44888, 10, -4 },
{ 53358, 10, -4 },
{ 93997, 10, -4 },
{ 0, 10, 0 },
{ 79967, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 5283, 10, -3 },
{ 71181, 10, -4 },
{ 60877, 10, -4 },
{ 87276, 10, -4 },
{ 51159, 10, -4 },
{ 84228, 10, -4 },
{ 61908, 10, -4 },
{ 79228, 10, -4 },
{ 6832, 10, -3 },
{ 96781, 10, -4 },
{ 46159, 10, -4 },
{ 74228, 10, -4 },
{ 70568, 10, -4 },
{ 70568, 10, -4 },
{ 79228, 10, -4 },
{ 46159, 10, -4 },
{ 89228, 10, -4 },
{ 36159, 10, -4 },
{ 69228, 10, -4 },
{ 66258, 10, -4 },
{ 104224, 10, -4 },
{ 61908, 10, -4 },
{ 36159, 10, -4 },
{ 84228, 10, -4 },
{ 31159, 10, -4 },
{ 74228, 10, -4 },
{ 74073, 10, -4 },
{ 71597, 10, -4 },
{ 93861, 10, -4 },
{ 10166, 10, -3 },
{ 75938, 10, -4 },
{ 84598, 10, -4 },
{ 49259, 10, -4 },
{ 95428, 10, -4 },
{ 33059, 10, -4 },
{ 63028, 10, -4 },
{ 60191, 10, -4 },
{ 6498, 10, -3 },
{ 72325, 10, -4 },
{ 108365, 10, -4 },
{ 108839, 10, -4 },
{ 100083, 10, -4 },
{ 65008, 10, -4 },
{ 56538, 10, -4 },
{ 58808, 10, -4 },
{ 33059, 10, -4 },
{ 87328, 10, -4 },
{ 24959, 10, -4 },
{ 71128, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
6,
7,
7,
12,
13,
17,
18,
19,
20,
24,
25
},
aid2 {
8,
12,
6,
8,
12,
17,
13,
18,
19,
20,
24,
25,
26,
27,
26,
27
}
}
}
}
}
},
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 { 511, 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 4
},
{
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 4
},
{
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 '00000371E07B0000600200000000000000000000000162C000003060
0000000000005801F400001C04000000000C08C1560432C1B30C1008A4032462440083F0A0610A
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-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)-2-methyl-prop-2-enylidene]-1,3-benzothiazole;iodide"
},
{
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-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide"
},
{
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-[(E)-3-(3-ethyl-1,3-benzothia
zol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide"
},
{
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-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide"
},
{
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-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)-2-methyl-prop-2-enylidene]-1,3-benzothiazole;iodide"
},
{
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-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)-2-methyl-prop-2-enylidene]-1,3-benzothiazole;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H23N2S2.HI/c1-4-23-17-10-6-8-12-19(17)25-21(23
)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SAEMBGFHGROQJZ-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "506.03474"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H23IN2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "506.5"
},
{
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(=CC3=[N+](C4=CC=CC=C4S3)CC)C.[I-]"
},
{
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\C3=[N+](C4=CC=CC=C4S3)CC)\C.[I
-]"
},
{
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 "506.03474"
}
},
count {
heavy-atom 27,
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 2,
tautomers -1
}
}
}