PC-Compounds ::= {
{
id {
id cid 24892559
},
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,
70,
71,
72,
73,
74,
75
},
element {
cl,
s,
s,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
29,
29,
31,
31,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
75,
4,
5,
7,
16,
30,
31,
28,
11,
12,
24,
28,
30,
29,
35,
36,
30,
32,
13,
41,
42,
14,
43,
44,
15,
45,
46,
15,
17,
18,
21,
22,
19,
47,
20,
48,
20,
49,
50,
26,
51,
27,
52,
26,
27,
28,
25,
53,
54,
29,
55,
56,
57,
58,
59,
60,
32,
34,
37,
34,
38,
39,
61,
62,
63,
64,
65,
66,
67,
38,
68,
69,
40,
70,
71,
72,
73,
74
},
order {
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 71209, 10, -4 },
{ 49338, 10, -4 },
{ 110378, 10, -4 },
{ 54338, 10, -4 },
{ 44338, 10, -4 },
{ 83979, 10, -4 },
{ 40678, 10, -4 },
{ 9264, 10, -3 },
{ 10996, 10, -3 },
{ 10233, 10, -3 },
{ 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 },
{ 57998, 10, -4 },
{ 66659, 10, -4 },
{ 75319, 10, -4 },
{ 9264, 10, -3 },
{ 1013, 10, -2 },
{ 66659, 10, -4 },
{ 75319, 10, -4 },
{ 83979, 10, -4 },
{ 1013, 10, -2 },
{ 1013, 10, -2 },
{ 117048, 10, -4 },
{ 112048, 10, -4 },
{ 132048, 10, -4 },
{ 127048, 10, -4 },
{ 10996, 10, -3 },
{ 11862, 10, -3 },
{ 117048, 10, -4 },
{ 127048, 10, -4 },
{ 142048, 10, -4 },
{ 147048, 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 },
{ 52629, 10, -4 },
{ 66659, 10, -4 },
{ 90519, 10, -4 },
{ 86534, 10, -4 },
{ 10342, 10, -3 },
{ 107406, 10, -4 },
{ 66659, 10, -4 },
{ 80688, 10, -4 },
{ 99179, 10, -4 },
{ 95194, 10, -4 },
{ 130148, 10, -4 },
{ 11616, 10, -3 },
{ 10996, 10, -3 },
{ 10376, 10, -3 },
{ 11552, 10, -3 },
{ 12399, 10, -3 },
{ 12172, 10, -3 },
{ 113948, 10, -4 },
{ 130148, 10, -4 },
{ 147875, 10, -4 },
{ 140972, 10, -4 },
{ 141679, 10, -4 },
{ 150148, 10, -4 },
{ 152418, 10, -4 },
{ 81209, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 71116, 10, -4 },
{ 55167, 10, -4 },
{ 79776, 10, -4 },
{ 62456, 10, -4 },
{ 41116, 10, -4 },
{ 76116, 10, -4 },
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{ 86116, 10, -4 },
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{ 86116, 10, -4 },
{ 71116, 10, -4 },
{ 91116, 10, -4 },
{ 76116, 10, -4 },
{ 86116, 10, -4 },
{ 66116, 10, -4 },
{ 7077, 10, -3 },
{ 91463, 10, -4 },
{ 75908, 10, -4 },
{ 86324, 10, -4 },
{ 56116, 10, -4 },
{ 71116, 10, -4 },
{ 56116, 10, -4 },
{ 66116, 10, -4 },
{ 71116, 10, -4 },
{ 51116, 10, -4 },
{ 66116, 10, -4 },
{ 51116, 10, -4 },
{ 81116, 10, -4 },
{ 51116, 10, -4 },
{ 47797, 10, -4 },
{ 39137, 10, -4 },
{ 39137, 10, -4 },
{ 47797, 10, -4 },
{ 96116, 10, -4 },
{ 81116, 10, -4 },
{ 30477, 10, -4 },
{ 30477, 10, -4 },
{ 39137, 10, -4 },
{ 30477, 10, -4 },
{ 8504, 10, -3 },
{ 91942, 10, -4 },
{ 66367, 10, -4 },
{ 66367, 10, -4 },
{ 95866, 10, -4 },
{ 95866, 10, -4 },
{ 6457, 10, -3 },
{ 97662, 10, -4 },
{ 72787, 10, -4 },
{ 89445, 10, -4 },
{ 53016, 10, -4 },
{ 77316, 10, -4 },
{ 71942, 10, -4 },
{ 6504, 10, -3 },
{ 6529, 10, -3 },
{ 72193, 10, -4 },
{ 44916, 10, -4 },
{ 69216, 10, -4 },
{ 86942, 10, -4 },
{ 8004, 10, -3 },
{ 53166, 10, -4 },
{ 96116, 10, -4 },
{ 102316, 10, -4 },
{ 96116, 10, -4 },
{ 75747, 10, -4 },
{ 78016, 10, -4 },
{ 86486, 10, -4 },
{ 25107, 10, -4 },
{ 25107, 10, -4 },
{ 41257, 10, -4 },
{ 45243, 10, -4 },
{ 27377, 10, -4 },
{ 25107, 10, -4 },
{ 33577, 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,
10,
10,
14,
14,
15,
16,
16,
17,
18,
19,
21,
22,
23,
23,
31,
31,
32,
33,
33,
37
},
aid2 {
30,
31,
30,
32,
15,
17,
18,
21,
22,
19,
20,
20,
26,
27,
26,
27,
32,
34,
37,
34,
38,
38
}
}
}
}
}
},
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 { 918, 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 7
},
{
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 9
},
{
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 '00000371F07BB0006400000000000000000000000001600000003C60
C1000000000058B1F400001E04004000000C08C1DE0433D1B308100AAC0325727470C3F0B9650A
3849983D3864D88820B2E0DD91842108688702C8C9A71888808E98000080001001003000010000
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 "4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethyl
amino)propyl]-N-(6-ethyl-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 "4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethyl
amino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethyl
amino)propyl]-N-(6-ethyl-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 "4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethyl
amino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethyl
amino)propyl]-N-(6-ethyl-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/C30H34N4O3S2.ClH/c1-4-22-10-15-27-28(20-22)38-30(
31-27)34(18-7-17-32(2)3)29(35)24-11-13-26(14-12-24)39(36,37)33-19-16-23-8-5-6-
9-25(23)21-33;/h5-6,8-15,20H,4,7,16-19,21H2,1-3H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QFDAUVVIFYUWPQ-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 "598.1839110"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H35ClN4O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "599.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)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 "CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)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 "598.1839110"
}
},
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
}
}
}