PC-Compounds ::= {
{
id {
id cid 24761168
},
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
},
element {
i,
s,
n,
n,
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
},
charge {
{
aid 1,
value -1
},
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
6,
7,
5,
6,
11,
16,
20,
21,
7,
9,
8,
10,
13,
14,
15,
22,
12,
23,
24,
25,
26,
15,
19,
17,
27,
18,
28,
29,
17,
18,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 46012, 10, -4 },
{ 40812, 10, -4 },
{ 40812, 10, -4 },
{ 86648, 10, -4 },
{ 3135, 10, -3 },
{ 46648, 10, -4 },
{ 3135, 10, -3 },
{ 56648, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 43919, 10, -4 },
{ 1403, 10, -3 },
{ 61648, 10, -4 },
{ 61648, 10, -4 },
{ 1403, 10, -3 },
{ 76648, 10, -4 },
{ 71648, 10, -4 },
{ 71648, 10, -4 },
{ 5369, 10, -4 },
{ 91648, 10, -4 },
{ 91648, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 49812, 10, -4 },
{ 45845, 10, -4 },
{ 38026, 10, -4 },
{ 58548, 10, -4 },
{ 58548, 10, -4 },
{ 866, 10, -3 },
{ 74748, 10, -4 },
{ 74748, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 86279, 10, -4 },
{ 94748, 10, -4 },
{ 97018, 10, -4 },
{ 97018, 10, -4 },
{ 94748, 10, -4 },
{ 86279, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 33126, 10, -4 },
{ 4922, 10, -3 },
{ 41173, 10, -4 },
{ 46173, 10, -4 },
{ 41173, 10, -4 },
{ 36173, 10, -4 },
{ 41173, 10, -4 },
{ 51173, 10, -4 },
{ 31173, 10, -4 },
{ 58726, 10, -4 },
{ 36173, 10, -4 },
{ 49833, 10, -4 },
{ 32513, 10, -4 },
{ 46173, 10, -4 },
{ 41173, 10, -4 },
{ 49833, 10, -4 },
{ 32513, 10, -4 },
{ 31173, 10, -4 },
{ 32513, 10, -4 },
{ 49833, 10, -4 },
{ 57373, 10, -4 },
{ 24973, 10, -4 },
{ 568, 10, -2 },
{ 64619, 10, -4 },
{ 60652, 10, -4 },
{ 55203, 10, -4 },
{ 27144, 10, -4 },
{ 49273, 10, -4 },
{ 55203, 10, -4 },
{ 27144, 10, -4 },
{ 36542, 10, -4 },
{ 28073, 10, -4 },
{ 25804, 10, -4 },
{ 29413, 10, -4 },
{ 27144, 10, -4 },
{ 35613, 10, -4 },
{ 46733, 10, -4 },
{ 55203, 10, -4 },
{ 52933, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
7,
8,
8,
9,
10,
12,
13,
14,
16,
16
},
aid2 {
6,
7,
5,
6,
7,
9,
10,
13,
14,
15,
12,
15,
17,
18,
17,
18
}
}
}
}
}
},
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 { 325, 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 2
},
{
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 '00000371E07B00004002000000000000000000000001600000003060
0000000000005801F400001C04000000000C08815E0432C1B30C1008A4032462440083F0A0610A
3848D83C3864980820A2E09191842008608000E8C8071080000E08000080000001001000010000
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 "4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethyl-
aniline;iodide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethyla
niline;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 "4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N
-dimethylaniline;iodide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethyla
niline;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 "4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethyl-
aniline;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 "[4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]-dimet
hyl-amine;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/C17H19N2S.HI/c1-12-5-10-15-16(11-12)20-17(19(15)4
)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;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 "JUUWYQFWTIMCNM-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 "410.03137"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H19IN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)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 "CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)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 "2021.10.14"
},
value fval { 354, 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 "410.03137"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}