PC-Compounds ::= {
{
id {
id cid 24892112
},
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,
53,
54,
55
},
element {
cl,
s,
s,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
32
},
aid2 {
55,
15,
17,
28,
32,
22,
29,
23,
29,
16,
11,
13,
14,
12,
15,
16,
15,
18,
30,
32,
12,
33,
34,
35,
36,
19,
37,
38,
20,
39,
40,
21,
18,
24,
25,
41,
42,
43,
44,
45,
46,
26,
27,
23,
24,
25,
47,
48,
28,
49,
31,
50,
30,
51,
52,
31,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 51822, 10, -4 },
{ 4669, 10, -3 },
{ 99197, 10, -4 },
{ 10445, 10, -4 },
{ 10445, 10, -4 },
{ 62526, 10, -4 },
{ 67526, 10, -4 },
{ 62526, 10, -4 },
{ 4669, 10, -3 },
{ 107244, 10, -4 },
{ 62526, 10, -4 },
{ 67526, 10, -4 },
{ 62526, 10, -4 },
{ 77526, 10, -4 },
{ 52526, 10, -4 },
{ 67526, 10, -4 },
{ 37228, 10, -4 },
{ 37228, 10, -4 },
{ 67526, 10, -4 },
{ 82526, 10, -4 },
{ 77526, 10, -4 },
{ 19907, 10, -4 },
{ 19907, 10, -4 },
{ 28567, 10, -4 },
{ 28567, 10, -4 },
{ 82526, 10, -4 },
{ 82526, 10, -4 },
{ 92526, 10, -4 },
{ 4609, 10, -4 },
{ 97526, 10, -4 },
{ 92526, 10, -4 },
{ 108274, 10, -4 },
{ 57776, 10, -4 },
{ 57776, 10, -4 },
{ 72275, 10, -4 },
{ 72275, 10, -4 },
{ 57776, 10, -4 },
{ 57776, 10, -4 },
{ 76449, 10, -4 },
{ 83352, 10, -4 },
{ 72895, 10, -4 },
{ 70626, 10, -4 },
{ 62156, 10, -4 },
{ 87895, 10, -4 },
{ 85626, 10, -4 },
{ 77156, 10, -4 },
{ 28567, 10, -4 },
{ 28567, 10, -4 },
{ 79426, 10, -4 },
{ 79426, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 95626, 10, -4 },
{ 113644, 10, -4 },
{ 61822, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 57687, 10, -4 },
{ 24949, 10, -4 },
{ 57687, 10, -4 },
{ 41593, 10, -4 },
{ 32319, 10, -4 },
{ 75621, 10, -4 },
{ 4964, 10, -3 },
{ 41593, 10, -4 },
{ 38888, 10, -4 },
{ 6696, 10, -3 },
{ 583, 10, -2 },
{ 84281, 10, -4 },
{ 75621, 10, -4 },
{ 4964, 10, -3 },
{ 4098, 10, -3 },
{ 5464, 10, -3 },
{ 4464, 10, -3 },
{ 92941, 10, -4 },
{ 84281, 10, -4 },
{ 4098, 10, -3 },
{ 5464, 10, -3 },
{ 4464, 10, -3 },
{ 5964, 10, -3 },
{ 3964, 10, -3 },
{ 32319, 10, -4 },
{ 4964, 10, -3 },
{ 32319, 10, -4 },
{ 4964, 10, -3 },
{ 4098, 10, -3 },
{ 4964, 10, -3 },
{ 29, 10, -1 },
{ 70946, 10, -4 },
{ 62975, 10, -4 },
{ 54315, 10, -4 },
{ 62286, 10, -4 },
{ 88266, 10, -4 },
{ 80296, 10, -4 },
{ 69515, 10, -4 },
{ 735, 10, -2 },
{ 89841, 10, -4 },
{ 9831, 10, -3 },
{ 96041, 10, -4 },
{ 81181, 10, -4 },
{ 8965, 10, -3 },
{ 87381, 10, -4 },
{ 6584, 10, -3 },
{ 3344, 10, -3 },
{ 2695, 10, -3 },
{ 55009, 10, -4 },
{ 53787, 10, -4 },
{ 45493, 10, -4 },
{ 55009, 10, -4 },
{ 259, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
9,
9,
10,
10,
17,
17,
18,
21,
21,
22,
22,
23,
26,
27,
28,
30
},
aid2 {
15,
17,
28,
32,
15,
18,
30,
32,
18,
24,
25,
26,
27,
23,
24,
25,
28,
31,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 64, 10, 1 }
},
{
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 8
},
{
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 1
},
{
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 7
},
{
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 '00000371E07BB000640000000000000000000000000162C480003060
0000000000005801FE00001E04000000000C0CC1DE07B7DFB3081408AC032573740083F8A9752A
3849D83D3EECD89D66B2E4BD9BB4312A6EC71BCEE9A7B8D9039E08C00086000041001180010C00
008200000000000000'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 "N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzo
thiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride"
},
{
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 "N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzo
thiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride"
},
{
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 "N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,
5-f][1,3]benzothiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride"
},
{
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 "N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzo
thiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride"
},
{
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 "N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzo
thiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride"
},
{
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 "N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzo
thiazol-6-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22N4O3S2.ClH/c1-3-25(4-2)7-8-26(21(27)14-5-6-
15-19(9-14)30-12-23-15)22-24-16-10-17-18(29-13-28-17)11-20(16)31-22;/h5-6,9-12
H,3-4,7-8,13H2,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BWMCNEPFLTUMDD-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "490.0900106"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23ClN4O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "491.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC5=C(C=C4)N=C
S5.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC5=C(C=C4)N=C
S5.Cl"
},
{
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 { 124, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "490.0900106"
}
},
count {
heavy-atom 32,
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
}
}
}