PC-Compounds ::= {
{
id {
id cid 24892573
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
cl,
s,
s,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
64,
5,
6,
16,
19,
18,
20,
17,
24,
33,
25,
34,
12,
17,
18,
15,
22,
23,
18,
21,
13,
35,
36,
15,
37,
38,
16,
17,
39,
40,
41,
42,
43,
44,
26,
27,
21,
24,
25,
45,
46,
47,
48,
49,
50,
28,
29,
30,
51,
31,
52,
29,
53,
54,
32,
55,
32,
56,
57,
58,
59,
60,
61,
62,
63
},
order {
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 52094, 10, -4 },
{ 77988, 10, -4 },
{ 32152, 10, -4 },
{ 47988, 10, -4 },
{ 77988, 10, -4 },
{ 77988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 47988, 10, -4 },
{ 77988, 10, -4 },
{ 32152, 10, -4 },
{ 52988, 10, -4 },
{ 62988, 10, -4 },
{ 62988, 10, -4 },
{ 67988, 10, -4 },
{ 67988, 10, -4 },
{ 52988, 10, -4 },
{ 37988, 10, -4 },
{ 87988, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 82988, 10, -4 },
{ 82988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 92988, 10, -4 },
{ 92988, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 102988, 10, -4 },
{ 102988, 10, -4 },
{ 107988, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 54065, 10, -4 },
{ 47162, 10, -4 },
{ 61912, 10, -4 },
{ 68814, 10, -4 },
{ 68814, 10, -4 },
{ 61912, 10, -4 },
{ 69065, 10, -4 },
{ 62162, 10, -4 },
{ 62162, 10, -4 },
{ 69065, 10, -4 },
{ 88358, 10, -4 },
{ 86088, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 86088, 10, -4 },
{ 88358, 10, -4 },
{ 89888, 10, -4 },
{ 89888, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 106088, 10, -4 },
{ 106088, 10, -4 },
{ 114188, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 62094, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 39013, 10, -4 },
{ 6438, 10, -3 },
{ 39013, 10, -4 },
{ 29013, 10, -4 },
{ 49013, 10, -4 },
{ 76333, 10, -4 },
{ 36333, 10, -4 },
{ 56333, 10, -4 },
{ 73654, 10, -4 },
{ 48286, 10, -4 },
{ 64994, 10, -4 },
{ 64994, 10, -4 },
{ 47673, 10, -4 },
{ 73654, 10, -4 },
{ 39013, 10, -4 },
{ 47673, 10, -4 },
{ 56333, 10, -4 },
{ 39013, 10, -4 },
{ 61333, 10, -4 },
{ 51333, 10, -4 },
{ 82314, 10, -4 },
{ 64994, 10, -4 },
{ 66333, 10, -4 },
{ 46333, 10, -4 },
{ 47673, 10, -4 },
{ 30352, 10, -4 },
{ 61333, 10, -4 },
{ 51333, 10, -4 },
{ 47673, 10, -4 },
{ 30352, 10, -4 },
{ 39013, 10, -4 },
{ 81333, 10, -4 },
{ 31333, 10, -4 },
{ 71099, 10, -4 },
{ 67114, 10, -4 },
{ 58888, 10, -4 },
{ 62873, 10, -4 },
{ 49794, 10, -4 },
{ 53779, 10, -4 },
{ 7976, 10, -3 },
{ 75774, 10, -4 },
{ 36892, 10, -4 },
{ 32907, 10, -4 },
{ 79214, 10, -4 },
{ 87683, 10, -4 },
{ 85414, 10, -4 },
{ 61894, 10, -4 },
{ 59624, 10, -4 },
{ 68094, 10, -4 },
{ 53042, 10, -4 },
{ 24983, 10, -4 },
{ 64433, 10, -4 },
{ 48233, 10, -4 },
{ 53042, 10, -4 },
{ 24983, 10, -4 },
{ 39013, 10, -4 },
{ 86703, 10, -4 },
{ 84433, 10, -4 },
{ 75964, 10, -4 },
{ 36703, 10, -4 },
{ 28233, 10, -4 },
{ 25964, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
11,
11,
19,
19,
20,
20,
21,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
18,
20,
18,
21,
26,
27,
21,
24,
25,
28,
29,
30,
31,
29,
32,
32
}
}
}
}
}
},
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 { 724, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 11
},
{
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 '00000371E07B38006400000000000000000000000001600000003060
0000000000005801F400001E0400000000080CC5D606B3D7B308140AAC0125727474C3F8A96168
3809983F2F4C988E26A2E4F99B8530286EC71BF8E827D050030001000006000031000200000C00
006200000000000000'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 "3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl
)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride"
},
{
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 "3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl
)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride"
},
{
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 "3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiaz
ol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride"
},
{
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 "3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl
)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride"
},
{
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 "N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamin
o)propyl]-3-(phenylsulfonyl)propanamide;hydrochloride"
},
{
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 "3-besyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dime
thylamino)propyl]propionamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H29N3O5S2.ClH/c1-25(2)14-8-15-26(20(27)13-16-3
3(28,29)17-9-6-5-7-10-17)23-24-21-18(30-3)11-12-19(31-4)22(21)32-23;/h5-7,9-12
H,8,13-16H2,1-4H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VZFLLYUEIZUHFY-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "527.1315411"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30ClN3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "528.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCN(C1=NC2=C(C=CC(=C2S1)OC)OC)C(=O)CCS(=O)(=O)C3=CC=
CC=C3.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCN(C1=NC2=C(C=CC(=C2S1)OC)OC)C(=O)CCS(=O)(=O)C3=CC=
CC=C3.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 126, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "527.1315411"
}
},
count {
heavy-atom 34,
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
}
}
}