PC-Compounds ::= {
{
id {
id cid 24892694
},
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,
65,
66,
67,
68
},
element {
cl,
s,
s,
f,
f,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
5,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
33,
34,
35,
35,
36,
37
},
aid2 {
68,
6,
7,
9,
19,
29,
32,
34,
36,
27,
13,
14,
25,
27,
29,
28,
30,
31,
29,
33,
15,
38,
39,
16,
40,
41,
17,
42,
43,
18,
44,
45,
18,
46,
47,
48,
49,
20,
21,
23,
50,
24,
51,
23,
24,
27,
52,
53,
26,
54,
55,
28,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
33,
35,
34,
37,
36,
66,
37,
67
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
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,
65,
66,
67,
68
},
conformers {
{
x {
{ 62115, 10, -4 },
{ 96279, 10, -4 },
{ 35443, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 96279, 10, -4 },
{ 96279, 10, -4 },
{ 51279, 10, -4 },
{ 106279, 10, -4 },
{ 51279, 10, -4 },
{ 51279, 10, -4 },
{ 35443, 10, -4 },
{ 110618, 10, -4 },
{ 110618, 10, -4 },
{ 120367, 10, -4 },
{ 120367, 10, -4 },
{ 128185, 10, -4 },
{ 128185, 10, -4 },
{ 86279, 10, -4 },
{ 81279, 10, -4 },
{ 81279, 10, -4 },
{ 66279, 10, -4 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 56279, 10, -4 },
{ 51279, 10, -4 },
{ 56279, 10, -4 },
{ 56279, 10, -4 },
{ 41279, 10, -4 },
{ 56279, 10, -4 },
{ 41279, 10, -4 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 104573, 10, -4 },
{ 110618, 10, -4 },
{ 110618, 10, -4 },
{ 104573, 10, -4 },
{ 117677, 10, -4 },
{ 125215, 10, -4 },
{ 125215, 10, -4 },
{ 117677, 10, -4 },
{ 130876, 10, -4 },
{ 13423, 10, -3 },
{ 13423, 10, -3 },
{ 130876, 10, -4 },
{ 84379, 10, -4 },
{ 84379, 10, -4 },
{ 68179, 10, -4 },
{ 68179, 10, -4 },
{ 61028, 10, -4 },
{ 61028, 10, -4 },
{ 4653, 10, -3 },
{ 4653, 10, -3 },
{ 61028, 10, -4 },
{ 61028, 10, -4 },
{ 61648, 10, -4 },
{ 59379, 10, -4 },
{ 5091, 10, -3 },
{ 41279, 10, -4 },
{ 35079, 10, -4 },
{ 41279, 10, -4 },
{ 1732, 10, -3 },
{ 3291, 10, -4 },
{ 72115, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 41806, 10, -4 },
{ 42419, 10, -4 },
{ 70466, 10, -4 },
{ 40466, 10, -4 },
{ 31806, 10, -4 },
{ 51806, 10, -4 },
{ 33146, 10, -4 },
{ 41806, 10, -4 },
{ 50466, 10, -4 },
{ 85107, 10, -4 },
{ 58513, 10, -4 },
{ 32796, 10, -4 },
{ 50815, 10, -4 },
{ 30571, 10, -4 },
{ 53041, 10, -4 },
{ 36806, 10, -4 },
{ 46806, 10, -4 },
{ 41806, 10, -4 },
{ 50466, 10, -4 },
{ 33146, 10, -4 },
{ 41806, 10, -4 },
{ 50466, 10, -4 },
{ 33146, 10, -4 },
{ 59126, 10, -4 },
{ 67786, 10, -4 },
{ 41806, 10, -4 },
{ 76447, 10, -4 },
{ 50466, 10, -4 },
{ 93767, 10, -4 },
{ 85107, 10, -4 },
{ 45466, 10, -4 },
{ 55466, 10, -4 },
{ 60466, 10, -4 },
{ 40466, 10, -4 },
{ 45466, 10, -4 },
{ 55466, 10, -4 },
{ 31416, 10, -4 },
{ 26596, 10, -4 },
{ 57015, 10, -4 },
{ 52195, 10, -4 },
{ 24985, 10, -4 },
{ 26705, 10, -4 },
{ 56906, 10, -4 },
{ 58627, 10, -4 },
{ 3122, 10, -3 },
{ 38185, 10, -4 },
{ 45426, 10, -4 },
{ 52392, 10, -4 },
{ 55835, 10, -4 },
{ 27776, 10, -4 },
{ 55835, 10, -4 },
{ 27776, 10, -4 },
{ 55141, 10, -4 },
{ 63111, 10, -4 },
{ 71772, 10, -4 },
{ 63801, 10, -4 },
{ 72462, 10, -4 },
{ 80432, 10, -4 },
{ 90667, 10, -4 },
{ 99137, 10, -4 },
{ 96867, 10, -4 },
{ 91307, 10, -4 },
{ 85107, 10, -4 },
{ 78907, 10, -4 },
{ 34266, 10, -4 },
{ 58566, 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,
12,
12,
19,
19,
20,
21,
22,
22,
32,
32,
33,
34,
35,
36
},
aid2 {
29,
32,
29,
33,
20,
21,
23,
24,
23,
24,
33,
35,
34,
37,
36,
37
}
}
}
}
}
},
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 { 828, 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 9
},
{
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 8
},
{
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 '00000371E07BB1806400000000000000000000000001600000003060
0000058000005801F400001F04004000000C08C1DE0C33D1B308100AAC0325727470C3F0B96508
3849983D2844D88820B2E0DD91842108688702C8C9A71888008E10000000000001002000000000
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-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2
-yl)-N-[3-(dimethylamino)propyl]benzamide;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 "4-(1-azepanylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-
yl)-N-[3-(dimethylamino)propyl]benzamide;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 "4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzoth
iazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;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 "4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2
-yl)-N-[3-(dimethylamino)propyl]benzamide;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 "4-(azepan-1-ylsulfonyl)-N-[4,6-bis(fluoranyl)-1,3-benzothi
azol-2-yl]-N-[3-(dimethylamino)propyl]benzamide;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 "4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2
-yl)-N-[3-(dimethylamino)propyl]benzamide;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/C25H30F2N4O3S2.ClH/c1-29(2)12-7-15-31(25-28-23-21
(27)16-19(26)17-22(23)35-25)24(32)18-8-10-20(11-9-18)36(33,34)30-13-5-3-4-6-14
-30;/h8-11,16-17H,3-7,12-15H2,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BPFGNAQSCUUSSI-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 "572.1494172"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H31ClF2N4O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "573.1"
},
{
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=C(C=C2S1)F)F)C(=O)C3=CC=C(C=C3)S(=O)(
=O)N4CCCCCC4.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=C(C=C2S1)F)F)C(=O)C3=CC=C(C=C3)S(=O)(
=O)N4CCCCCC4.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 { 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 "572.1494172"
}
},
count {
heavy-atom 37,
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
}
}
}