PC-Compounds ::= {
{
id {
id cid 24892653
},
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,
s,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
28,
29
},
aid2 {
52,
11,
12,
25,
29,
13,
9,
11,
13,
10,
21,
22,
11,
14,
26,
29,
10,
30,
31,
32,
33,
14,
17,
16,
18,
17,
19,
20,
23,
24,
34,
20,
35,
28,
36,
37,
38,
39,
40,
41,
42,
43,
44,
25,
45,
27,
46,
26,
27,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 53213, 10, -4 },
{ 49473, 10, -4 },
{ 10198, 10, -3 },
{ 65309, 10, -4 },
{ 65309, 10, -4 },
{ 70309, 10, -4 },
{ 49473, 10, -4 },
{ 110027, 10, -4 },
{ 70309, 10, -4 },
{ 65309, 10, -4 },
{ 55309, 10, -4 },
{ 4001, 10, -3 },
{ 70309, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 80309, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 65309, 10, -4 },
{ 80309, 10, -4 },
{ 85309, 10, -4 },
{ 85309, 10, -4 },
{ 95309, 10, -4 },
{ 100309, 10, -4 },
{ 95309, 10, -4 },
{ 5369, 10, -4 },
{ 111057, 10, -4 },
{ 75058, 10, -4 },
{ 75058, 10, -4 },
{ 60559, 10, -4 },
{ 60559, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 1732, 10, -3 },
{ 70678, 10, -4 },
{ 62209, 10, -4 },
{ 59939, 10, -4 },
{ 80309, 10, -4 },
{ 86509, 10, -4 },
{ 80309, 10, -4 },
{ 82209, 10, -4 },
{ 82209, 10, -4 },
{ 98409, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 116427, 10, -4 },
{ 63213, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 577, 10, -2 },
{ 24962, 10, -4 },
{ 32332, 10, -4 },
{ 49652, 10, -4 },
{ 75633, 10, -4 },
{ 41605, 10, -4 },
{ 389, 10, -2 },
{ 58313, 10, -4 },
{ 66973, 10, -4 },
{ 49652, 10, -4 },
{ 54652, 10, -4 },
{ 40992, 10, -4 },
{ 44652, 10, -4 },
{ 54652, 10, -4 },
{ 40992, 10, -4 },
{ 59652, 10, -4 },
{ 39652, 10, -4 },
{ 59652, 10, -4 },
{ 44652, 10, -4 },
{ 84294, 10, -4 },
{ 75633, 10, -4 },
{ 32332, 10, -4 },
{ 49652, 10, -4 },
{ 32332, 10, -4 },
{ 40992, 10, -4 },
{ 49652, 10, -4 },
{ 54652, 10, -4 },
{ 29013, 10, -4 },
{ 54327, 10, -4 },
{ 62298, 10, -4 },
{ 70958, 10, -4 },
{ 62988, 10, -4 },
{ 65852, 10, -4 },
{ 33452, 10, -4 },
{ 64402, 10, -4 },
{ 64402, 10, -4 },
{ 41552, 10, -4 },
{ 87394, 10, -4 },
{ 89663, 10, -4 },
{ 81194, 10, -4 },
{ 69433, 10, -4 },
{ 75633, 10, -4 },
{ 81833, 10, -4 },
{ 26963, 10, -4 },
{ 55022, 10, -4 },
{ 55022, 10, -4 },
{ 60022, 10, -4 },
{ 51552, 10, -4 },
{ 49283, 10, -4 },
{ 25913, 10, -4 },
{ 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,
7,
7,
8,
8,
12,
12,
14,
15,
15,
16,
16,
18,
23,
24,
25,
26
},
aid2 {
11,
12,
25,
29,
11,
14,
26,
29,
14,
17,
18,
17,
20,
23,
24,
20,
25,
27,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 549, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 '00000371E07BA000640000000000000000000000000162C000003060
0000000000005801FE00001E04000000000C08C1DE04B7D1B3081008AC032573740083F0A9750A
3849D83D3864D88860B2E09D91942108688702C8C9A71889809E08000080000001001000010000
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 "N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-y
l)-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-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-y
l)-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-(dimethylamino)ethyl]-N-(6-ethyl-1,3-be
nzothiazol-2-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-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-y
l)-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-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-y
l)-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-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-y
l)-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/C21H22N4OS2.ClH/c1-4-14-5-7-17-19(11-14)28-21(23-
17)25(10-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16;/h5-8,11-13H,4,9-10H2,1
-3H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BVWRXWXOPAKMCL-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 "446.1001814"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23ClN4OS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC2=C(C=C1)N=C(S2)N(CCN(C)C)C(=O)C3=CC4=C(C=C3)N=CS4.
Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC2=C(C=C1)N=C(S2)N(CCN(C)C)C(=O)C3=CC4=C(C=C3)N=CS4.
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 { 106, 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 "446.1001814"
}
},
count {
heavy-atom 29,
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
}
}
}