PC-Compounds ::= {
{
id {
id cid 67570999
},
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,
n,
n,
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,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
8,
10,
5,
7,
8,
19,
24,
25,
6,
26,
27,
9,
28,
29,
10,
11,
12,
14,
30,
31,
13,
15,
32,
17,
33,
16,
34,
35,
36,
37,
16,
38,
39,
18,
40,
20,
21,
22,
23,
22,
41,
23,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 8,
lbottom 33,
right 17,
rtop 18,
rbottom 40,
parity any,
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 {
{ 49181, 10, -4 },
{ 32152, 10, -4 },
{ 32152, 10, -4 },
{ 92988, 10, -4 },
{ 35259, 10, -4 },
{ 45044, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 4815, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 47988, 10, -4 },
{ 1403, 10, -3 },
{ 57935, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 52988, 10, -4 },
{ 62988, 10, -4 },
{ 82988, 10, -4 },
{ 67988, 10, -4 },
{ 67988, 10, -4 },
{ 77988, 10, -4 },
{ 77988, 10, -4 },
{ 97988, 10, -4 },
{ 97988, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 45249, 10, -4 },
{ 51182, 10, -4 },
{ 47945, 10, -4 },
{ 42012, 10, -4 },
{ 1403, 10, -3 },
{ 51088, 10, -4 },
{ 1403, 10, -3 },
{ 59214, 10, -4 },
{ 64002, 10, -4 },
{ 56657, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 49888, 10, -4 },
{ 64888, 10, -4 },
{ 64888, 10, -4 },
{ 81088, 10, -4 },
{ 81088, 10, -4 },
{ 92619, 10, -4 },
{ 101088, 10, -4 },
{ 103358, 10, -4 },
{ 103358, 10, -4 },
{ 101088, 10, -4 },
{ 92619, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 3962, 10, -3 },
{ 55714, 10, -4 },
{ 39007, 10, -4 },
{ 6522, 10, -3 },
{ 67282, 10, -4 },
{ 52667, 10, -4 },
{ 47667, 10, -4 },
{ 76787, 10, -4 },
{ 42667, 10, -4 },
{ 57667, 10, -4 },
{ 47667, 10, -4 },
{ 37667, 10, -4 },
{ 78849, 10, -4 },
{ 52667, 10, -4 },
{ 42667, 10, -4 },
{ 39007, 10, -4 },
{ 39007, 10, -4 },
{ 39007, 10, -4 },
{ 47667, 10, -4 },
{ 30347, 10, -4 },
{ 47667, 10, -4 },
{ 30347, 10, -4 },
{ 30347, 10, -4 },
{ 47667, 10, -4 },
{ 71416, 10, -4 },
{ 66093, 10, -4 },
{ 61085, 10, -4 },
{ 66408, 10, -4 },
{ 82984, 10, -4 },
{ 7766, 10, -3 },
{ 63867, 10, -4 },
{ 53036, 10, -4 },
{ 31467, 10, -4 },
{ 72782, 10, -4 },
{ 80128, 10, -4 },
{ 84916, 10, -4 },
{ 55767, 10, -4 },
{ 39567, 10, -4 },
{ 33638, 10, -4 },
{ 53036, 10, -4 },
{ 24977, 10, -4 },
{ 53036, 10, -4 },
{ 24977, 10, -4 },
{ 27247, 10, -4 },
{ 24977, 10, -4 },
{ 33447, 10, -4 },
{ 44567, 10, -4 },
{ 53036, 10, -4 },
{ 50767, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
7,
7,
10,
11,
12,
13,
15,
18,
18,
19,
19,
20,
21
},
aid2 {
8,
10,
7,
8,
10,
11,
13,
15,
17,
16,
16,
20,
21,
22,
23,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 401, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 6
},
{
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 '00000371E07B00004002000000000000000000000001600000003060
0000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A
3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000
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 "4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-dimet
hyl-aniline;iodide"
},
{
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 "4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dim
ethylaniline;iodide"
},
{
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 "4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline;iodide"
},
{
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 "4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dim
ethylaniline;iodide"
},
{
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 "4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dim
ethyl-aniline;iodide"
},
{
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 "[4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]-d
imethyl-amine;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H25N2S.HI/c1-4-5-16-23-19-8-6-7-9-20(19)24-21(
23)15-12-17-10-13-18(14-11-17)22(2)3;/h6-15H,4-5,16H2,1-3H3;1H/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VTXPICVRWNDBTQ-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.07832"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25IN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)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 "2021.05.07"
},
value fval { 354, 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 "464.07832"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}