PC-Compounds ::= {
{
id {
id cid 24891919
},
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,
69
},
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,
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
}
},
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,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
30,
30,
33,
33,
33,
34,
34,
34,
35,
35,
36,
37,
38,
38,
39,
40
},
aid2 {
69,
6,
7,
9,
18,
32,
35,
37,
39,
31,
13,
14,
25,
31,
32,
30,
33,
34,
32,
36,
15,
41,
42,
16,
43,
44,
17,
45,
46,
17,
19,
20,
23,
24,
21,
47,
22,
48,
22,
49,
50,
28,
51,
29,
52,
27,
53,
54,
28,
29,
31,
30,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
36,
38,
37,
40,
39,
67,
40,
68
},
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,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
69
},
conformers {
{
x {
{ 64124, 10, -4 },
{ 49338, 10, -4 },
{ 10233, 10, -3 },
{ 132048, 10, -4 },
{ 132048, 10, -4 },
{ 54338, 10, -4 },
{ 44338, 10, -4 },
{ 83979, 10, -4 },
{ 40678, 10, -4 },
{ 9264, 10, -3 },
{ 10996, 10, -3 },
{ 110378, 10, -4 },
{ 40678, 10, -4 },
{ 32018, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 23358, 10, -4 },
{ 57998, 10, -4 },
{ 14418, 10, -4 },
{ 14418, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 66659, 10, -4 },
{ 57998, 10, -4 },
{ 9264, 10, -3 },
{ 75319, 10, -4 },
{ 1013, 10, -2 },
{ 75319, 10, -4 },
{ 66659, 10, -4 },
{ 1013, 10, -2 },
{ 83979, 10, -4 },
{ 1013, 10, -2 },
{ 10996, 10, -3 },
{ 11862, 10, -3 },
{ 112048, 10, -4 },
{ 117048, 10, -4 },
{ 127048, 10, -4 },
{ 117048, 10, -4 },
{ 127048, 10, -4 },
{ 132048, 10, -4 },
{ 46784, 10, -4 },
{ 42798, 10, -4 },
{ 28032, 10, -4 },
{ 36003, 10, -4 },
{ 36003, 10, -4 },
{ 28032, 10, -4 },
{ 1449, 10, -3 },
{ 1449, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 66659, 10, -4 },
{ 52629, 10, -4 },
{ 90519, 10, -4 },
{ 86534, 10, -4 },
{ 10342, 10, -3 },
{ 107406, 10, -4 },
{ 80688, 10, -4 },
{ 66659, 10, -4 },
{ 99179, 10, -4 },
{ 95194, 10, -4 },
{ 11616, 10, -3 },
{ 10996, 10, -3 },
{ 10376, 10, -3 },
{ 11552, 10, -3 },
{ 12399, 10, -3 },
{ 12172, 10, -3 },
{ 113948, 10, -4 },
{ 138248, 10, -4 },
{ 74124, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 74407, 10, -4 },
{ 4452, 10, -3 },
{ 59748, 10, -4 },
{ 25107, 10, -4 },
{ 83067, 10, -4 },
{ 65747, 10, -4 },
{ 44407, 10, -4 },
{ 79407, 10, -4 },
{ 59407, 10, -4 },
{ 89407, 10, -4 },
{ 58458, 10, -4 },
{ 89407, 10, -4 },
{ 74407, 10, -4 },
{ 94407, 10, -4 },
{ 79407, 10, -4 },
{ 89407, 10, -4 },
{ 69407, 10, -4 },
{ 7406, 10, -3 },
{ 94754, 10, -4 },
{ 79199, 10, -4 },
{ 89615, 10, -4 },
{ 74407, 10, -4 },
{ 59407, 10, -4 },
{ 69407, 10, -4 },
{ 59407, 10, -4 },
{ 74407, 10, -4 },
{ 69407, 10, -4 },
{ 54407, 10, -4 },
{ 84407, 10, -4 },
{ 54407, 10, -4 },
{ 54407, 10, -4 },
{ 99407, 10, -4 },
{ 84407, 10, -4 },
{ 42428, 10, -4 },
{ 51088, 10, -4 },
{ 51088, 10, -4 },
{ 33768, 10, -4 },
{ 33768, 10, -4 },
{ 42428, 10, -4 },
{ 8833, 10, -3 },
{ 95233, 10, -4 },
{ 69658, 10, -4 },
{ 69658, 10, -4 },
{ 99156, 10, -4 },
{ 99156, 10, -4 },
{ 67861, 10, -4 },
{ 100953, 10, -4 },
{ 76078, 10, -4 },
{ 92736, 10, -4 },
{ 80607, 10, -4 },
{ 56307, 10, -4 },
{ 75233, 10, -4 },
{ 6833, 10, -3 },
{ 68581, 10, -4 },
{ 75484, 10, -4 },
{ 72507, 10, -4 },
{ 48207, 10, -4 },
{ 90233, 10, -4 },
{ 8333, 10, -3 },
{ 99407, 10, -4 },
{ 105607, 10, -4 },
{ 99407, 10, -4 },
{ 79038, 10, -4 },
{ 81307, 10, -4 },
{ 89776, 10, -4 },
{ 28398, 10, -4 },
{ 42428, 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,
12,
12,
16,
16,
17,
18,
18,
19,
20,
21,
23,
24,
26,
26,
35,
35,
36,
37,
38,
39
},
aid2 {
32,
35,
32,
36,
17,
19,
20,
23,
24,
21,
22,
22,
28,
29,
28,
29,
36,
38,
37,
40,
39,
40
}
}
}
}
}
},
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 { 944, 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 '00000371E07BB1806400000000000000000000000001600000003C60
C1000000000058B1F400001F04004000000C08C1DE0C33D1B308100AAC0325727470C3F0B96508
3849983D2844D88820B2E0DD91842108688702C8C9A71888808E90000000001001002000000000
200200000000000000'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 "N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-i
soquinolin-2-ylsulfonyl)-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 "N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-i
soquinolin-2-ylsulfonyl)-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 "N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihyd
ro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]benza
mide;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 "N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-i
soquinolin-2-ylsulfonyl)-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 "N-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-4-(3,4-dihydr
o-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]benzamide;hydrochlor
ide"
},
{
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 "N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-i
soquinolin-2-ylsulfonyl)-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/C28H28F2N4O3S2.ClH/c1-32(2)13-5-14-34(28-31-26-24
(30)16-22(29)17-25(26)38-28)27(35)20-8-10-23(11-9-20)39(36,37)33-15-12-19-6-3-
4-7-21(19)18-33;/h3-4,6-11,16-17H,5,12-15,18H2,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VCKWLVWQFZHSAE-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 "606.1337672"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H29ClF2N4O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "607.1"
},
{
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)N4CCC5=CC=CC=C5C4.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)N4CCC5=CC=CC=C5C4.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 "606.1337672"
}
},
count {
heavy-atom 40,
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
}
}
}