PC-Compounds ::= {
{
id {
id cid 24892008
},
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,
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,
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,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38
},
aid2 {
68,
5,
6,
9,
15,
19,
28,
32,
16,
13,
16,
19,
18,
25,
14,
26,
27,
19,
29,
13,
14,
39,
40,
41,
42,
43,
44,
20,
21,
17,
22,
23,
24,
45,
46,
22,
47,
23,
48,
49,
50,
30,
31,
51,
52,
53,
54,
55,
56,
57,
58,
59,
29,
33,
32,
34,
60,
35,
61,
36,
37,
62,
38,
63,
38,
64,
37,
65,
66,
67
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
65,
66,
67,
68
},
conformers {
{
x {
{ 67094, 10, -4 },
{ 92988, 10, -4 },
{ 32152, 10, -4 },
{ 1403, 10, -3 },
{ 92988, 10, -4 },
{ 92988, 10, -4 },
{ 47988, 10, -4 },
{ 47988, 10, -4 },
{ 102988, 10, -4 },
{ 47988, 10, -4 },
{ 32152, 10, -4 },
{ 47988, 10, -4 },
{ 52988, 10, -4 },
{ 52988, 10, -4 },
{ 82988, 10, -4 },
{ 52988, 10, -4 },
{ 62988, 10, -4 },
{ 107988, 10, -4 },
{ 37988, 10, -4 },
{ 77988, 10, -4 },
{ 77988, 10, -4 },
{ 67988, 10, -4 },
{ 67988, 10, -4 },
{ 117988, 10, -4 },
{ 107988, 10, -4 },
{ 52988, 10, -4 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 122988, 10, -4 },
{ 122988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 132988, 10, -4 },
{ 132988, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 137988, 10, -4 },
{ 43239, 10, -4 },
{ 43239, 10, -4 },
{ 57738, 10, -4 },
{ 57738, 10, -4 },
{ 57738, 10, -4 },
{ 57738, 10, -4 },
{ 102162, 10, -4 },
{ 109065, 10, -4 },
{ 81088, 10, -4 },
{ 81088, 10, -4 },
{ 64888, 10, -4 },
{ 64888, 10, -4 },
{ 113358, 10, -4 },
{ 111088, 10, -4 },
{ 102619, 10, -4 },
{ 58358, 10, -4 },
{ 56088, 10, -4 },
{ 47619, 10, -4 },
{ 37988, 10, -4 },
{ 31788, 10, -4 },
{ 37988, 10, -4 },
{ 119888, 10, -4 },
{ 119888, 10, -4 },
{ 1403, 10, -3 },
{ 136088, 10, -4 },
{ 136088, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 144188, 10, -4 },
{ 77094, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 47675, 10, -4 },
{ 48288, 10, -4 },
{ 76335, 10, -4 },
{ 37675, 10, -4 },
{ 57675, 10, -4 },
{ 39015, 10, -4 },
{ 56335, 10, -4 },
{ 47675, 10, -4 },
{ 90976, 10, -4 },
{ 64383, 10, -4 },
{ 73656, 10, -4 },
{ 64996, 10, -4 },
{ 82316, 10, -4 },
{ 47675, 10, -4 },
{ 47675, 10, -4 },
{ 47675, 10, -4 },
{ 39015, 10, -4 },
{ 56335, 10, -4 },
{ 56335, 10, -4 },
{ 39015, 10, -4 },
{ 56335, 10, -4 },
{ 39015, 10, -4 },
{ 39015, 10, -4 },
{ 56335, 10, -4 },
{ 99637, 10, -4 },
{ 90976, 10, -4 },
{ 51335, 10, -4 },
{ 61335, 10, -4 },
{ 47675, 10, -4 },
{ 30355, 10, -4 },
{ 66335, 10, -4 },
{ 46335, 10, -4 },
{ 47675, 10, -4 },
{ 30355, 10, -4 },
{ 61335, 10, -4 },
{ 51335, 10, -4 },
{ 39015, 10, -4 },
{ 77641, 10, -4 },
{ 6967, 10, -3 },
{ 6101, 10, -3 },
{ 68981, 10, -4 },
{ 78331, 10, -4 },
{ 86301, 10, -4 },
{ 36894, 10, -4 },
{ 32909, 10, -4 },
{ 61705, 10, -4 },
{ 33646, 10, -4 },
{ 61705, 10, -4 },
{ 33646, 10, -4 },
{ 53235, 10, -4 },
{ 61705, 10, -4 },
{ 59435, 10, -4 },
{ 96537, 10, -4 },
{ 105006, 10, -4 },
{ 102737, 10, -4 },
{ 97176, 10, -4 },
{ 90976, 10, -4 },
{ 84776, 10, -4 },
{ 53044, 10, -4 },
{ 24985, 10, -4 },
{ 40135, 10, -4 },
{ 53044, 10, -4 },
{ 24985, 10, -4 },
{ 64435, 10, -4 },
{ 48235, 10, -4 },
{ 39015, 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,
aromatic,
aromatic
},
aid1 {
3,
3,
11,
11,
15,
15,
17,
17,
20,
21,
24,
24,
28,
28,
29,
30,
31,
32,
33,
34,
35,
36
},
aid2 {
19,
28,
19,
29,
20,
21,
22,
23,
22,
23,
30,
31,
29,
33,
32,
34,
35,
36,
37,
38,
38,
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 { 841, 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 10
},
{
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 '00000371E07BB1006400000000000000000000000001600000003060
C000000000005801F400001F04004000000C08C1DE0C33D1B308100AAC0325727470C3F0B96508
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-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-
(4-fluoro-1,3-benzothiazol-2-yl)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 "N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2
-yl)-4-[methyl-(phenylmethyl)sulfamoyl]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-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)pro
pyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)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-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-
(4-fluoro-1,3-benzothiazol-2-yl)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 "N-[3-(dimethylamino)propyl]-N-(4-fluoranyl-1,3-benzothiazo
l-2-yl)-4-[methyl-(phenylmethyl)sulfamoyl]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-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-
(4-fluoro-1,3-benzothiazol-2-yl)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/C27H29FN4O3S2.ClH/c1-30(2)17-8-18-32(27-29-25-23(
28)11-7-12-24(25)36-27)26(33)21-13-15-22(16-14-21)37(34,35)31(3)19-20-9-5-4-6-
10-20;/h4-7,9-16H,8,17-19H2,1-3H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JEBRTAHIIPWQQK-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 "576.1431890"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H30ClFN4O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "577.1"
},
{
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)F)C(=O)C3=CC=C(C=C3)S(=O)(=O)
N(C)CC4=CC=CC=C4.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)F)C(=O)C3=CC=C(C=C3)S(=O)(=O)
N(C)CC4=CC=CC=C4.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 "576.1431890"
}
},
count {
heavy-atom 38,
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
}
}
}