PC-Compounds ::= {
{
id {
id cid 5281952
},
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
},
element {
cl,
s,
o,
o,
o,
o,
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
},
charge {
{
aid 3,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
3,
4,
5,
6,
11,
12,
9,
10,
11,
20,
28,
29,
12,
13,
15,
30,
31,
16,
14,
17,
32,
18,
33,
34,
35,
36,
19,
37,
18,
38,
39,
22,
40,
23,
24,
25,
26,
27,
25,
41,
26,
42,
27,
43,
46,
44,
45,
47,
48,
49,
50,
51,
52
},
order {
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 11,
lbottom 37,
right 19,
rtop 40,
rbottom 22,
parity opposite,
type planar
},
planar {
left 22,
ltop 19,
lbottom 41,
right 25,
rtop 46,
rbottom 21,
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
},
conformers {
{
x {
{ 59179, 10, -4 },
{ 32152, 10, -4 },
{ 50518, 10, -4 },
{ 67839, 10, -4 },
{ 54179, 10, -4 },
{ 64179, 10, -4 },
{ 32152, 10, -4 },
{ 107988, 10, -4 },
{ 2269, 10, -3 },
{ 35259, 10, -4 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2858, 10, -3 },
{ 47988, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 52988, 10, -4 },
{ 97988, 10, -4 },
{ 77988, 10, -4 },
{ 62988, 10, -4 },
{ 92988, 10, -4 },
{ 92988, 10, -4 },
{ 67988, 10, -4 },
{ 82988, 10, -4 },
{ 82988, 10, -4 },
{ 112988, 10, -4 },
{ 112988, 10, -4 },
{ 40728, 10, -4 },
{ 39084, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 33195, 10, -4 },
{ 2444, 10, -3 },
{ 23966, 10, -4 },
{ 51088, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 49888, 10, -4 },
{ 66088, 10, -4 },
{ 96088, 10, -4 },
{ 96088, 10, -4 },
{ 79888, 10, -4 },
{ 79888, 10, -4 },
{ 64888, 10, -4 },
{ 107619, 10, -4 },
{ 116088, 10, -4 },
{ 118358, 10, -4 },
{ 118358, 10, -4 },
{ 116088, 10, -4 },
{ 107619, 10, -4 }
},
y {
{ 866, 10, -3 },
{ 60608, 10, -4 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 76702, 10, -4 },
{ 51334, 10, -4 },
{ 73655, 10, -4 },
{ 86207, 10, -4 },
{ 68655, 10, -4 },
{ 63655, 10, -4 },
{ 78655, 10, -4 },
{ 58655, 10, -4 },
{ 9365, 10, -3 },
{ 68655, 10, -4 },
{ 73655, 10, -4 },
{ 63655, 10, -4 },
{ 59995, 10, -4 },
{ 51334, 10, -4 },
{ 51334, 10, -4 },
{ 59995, 10, -4 },
{ 59995, 10, -4 },
{ 42674, 10, -4 },
{ 51334, 10, -4 },
{ 59995, 10, -4 },
{ 42674, 10, -4 },
{ 42674, 10, -4 },
{ 59995, 10, -4 },
{ 83287, 10, -4 },
{ 91086, 10, -4 },
{ 84855, 10, -4 },
{ 52455, 10, -4 },
{ 97791, 10, -4 },
{ 98265, 10, -4 },
{ 8951, 10, -3 },
{ 74024, 10, -4 },
{ 76755, 10, -4 },
{ 60555, 10, -4 },
{ 54625, 10, -4 },
{ 65364, 10, -4 },
{ 65364, 10, -4 },
{ 37305, 10, -4 },
{ 65364, 10, -4 },
{ 37305, 10, -4 },
{ 45965, 10, -4 },
{ 39574, 10, -4 },
{ 37305, 10, -4 },
{ 45774, 10, -4 },
{ 56895, 10, -4 },
{ 65364, 10, -4 },
{ 63095, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
7,
9,
9,
12,
13,
14,
17,
20,
20,
21,
21,
23,
24
},
aid2 {
11,
12,
9,
11,
12,
13,
14,
17,
18,
18,
23,
24,
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 { 533, 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 6
},
{
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 '00000371E07B38004400000000000000000000000001600000003060
0000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A
3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3
-dienyl]-N,N-dimethyl-aniline;perchlorate"
},
{
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-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3
-dienyl]-N,N-dimethylaniline;perchlorate"
},
{
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-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium
-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate"
},
{
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-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3
-dienyl]-N,N-dimethylaniline;perchlorate"
},
{
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-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3
-dienyl]-N,N-dimethyl-aniline;perchlorate"
},
{
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-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,
3-dienyl]phenyl]-dimethyl-amine;perchlorate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(
23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)
/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 "FWTLKTVVDHEQMM-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 "434.1067061"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H23ClN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "434.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[N+]1=C(SC2=CC=CC=C21)C=CC=CC3=CC=C(C=C3)N(C)C.[O-]Cl(=O
)(=O)=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl
(=O)(=O)=O"
},
{
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 { 11, 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 "434.1067061"
}
},
count {
heavy-atom 29,
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
}
}
}