PC-Compounds ::= {
{
id {
id cid 24892608
},
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,
76,
77
},
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,
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,
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,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
25,
25,
25,
26,
26,
26,
27,
27,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
77,
4,
5,
7,
18,
28,
30,
24,
11,
17,
24,
25,
28,
27,
34,
35,
28,
29,
12,
13,
39,
14,
40,
41,
15,
42,
43,
16,
44,
45,
16,
46,
47,
48,
49,
50,
51,
52,
19,
20,
21,
53,
22,
54,
23,
55,
23,
56,
24,
26,
57,
58,
27,
59,
60,
61,
62,
30,
31,
33,
32,
37,
36,
38,
36,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
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,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 63199, 10, -4 },
{ 101648, 10, -4 },
{ 40812, 10, -4 },
{ 101648, 10, -4 },
{ 101648, 10, -4 },
{ 56648, 10, -4 },
{ 111648, 10, -4 },
{ 56648, 10, -4 },
{ 56648, 10, -4 },
{ 40812, 10, -4 },
{ 116648, 10, -4 },
{ 111648, 10, -4 },
{ 126648, 10, -4 },
{ 116648, 10, -4 },
{ 131648, 10, -4 },
{ 126648, 10, -4 },
{ 116648, 10, -4 },
{ 91648, 10, -4 },
{ 86648, 10, -4 },
{ 86648, 10, -4 },
{ 76648, 10, -4 },
{ 76648, 10, -4 },
{ 71648, 10, -4 },
{ 61648, 10, -4 },
{ 61648, 10, -4 },
{ 56648, 10, -4 },
{ 61648, 10, -4 },
{ 46648, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 61648, 10, -4 },
{ 46648, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 110448, 10, -4 },
{ 106899, 10, -4 },
{ 106899, 10, -4 },
{ 132474, 10, -4 },
{ 125572, 10, -4 },
{ 110822, 10, -4 },
{ 117725, 10, -4 },
{ 136398, 10, -4 },
{ 136398, 10, -4 },
{ 125572, 10, -4 },
{ 132474, 10, -4 },
{ 122018, 10, -4 },
{ 119748, 10, -4 },
{ 111279, 10, -4 },
{ 89748, 10, -4 },
{ 89748, 10, -4 },
{ 73548, 10, -4 },
{ 73548, 10, -4 },
{ 66398, 10, -4 },
{ 66398, 10, -4 },
{ 51899, 10, -4 },
{ 51899, 10, -4 },
{ 66398, 10, -4 },
{ 66398, 10, -4 },
{ 2269, 10, -3 },
{ 67018, 10, -4 },
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{ 40448, 10, -4 },
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{ 866, 10, -3 },
{ 2889, 10, -3 },
{ 2269, 10, -3 },
{ 1649, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 73199, 10, -4 }
},
y {
{ 0, 10, 0 },
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{ 57072, 10, -4 },
{ 48412, 10, -4 },
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{ 48412, 10, -4 },
{ 65732, 10, -4 },
{ 57072, 10, -4 },
{ 57072, 10, -4 },
{ 74392, 10, -4 },
{ 83052, 10, -4 },
{ 91713, 10, -4 },
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{ 70732, 10, -4 },
{ 60732, 10, -4 },
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{ 70732, 10, -4 },
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{ 100373, 10, -4 },
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{ 48412, 10, -4 },
{ 43736, 10, -4 },
{ 35766, 10, -4 },
{ 50532, 10, -4 },
{ 54517, 10, -4 },
{ 2897, 10, -3 },
{ 24985, 10, -4 },
{ 35766, 10, -4 },
{ 43736, 10, -4 },
{ 24985, 10, -4 },
{ 2897, 10, -3 },
{ 62632, 10, -4 },
{ 71101, 10, -4 },
{ 68832, 10, -4 },
{ 43042, 10, -4 },
{ 71101, 10, -4 },
{ 43042, 10, -4 },
{ 71101, 10, -4 },
{ 70407, 10, -4 },
{ 78378, 10, -4 },
{ 87038, 10, -4 },
{ 79067, 10, -4 },
{ 87728, 10, -4 },
{ 95698, 10, -4 },
{ 49532, 10, -4 },
{ 105933, 10, -4 },
{ 114403, 10, -4 },
{ 112133, 10, -4 },
{ 106573, 10, -4 },
{ 100373, 10, -4 },
{ 94173, 10, -4 },
{ 57632, 10, -4 },
{ 85732, 10, -4 },
{ 91932, 10, -4 },
{ 85732, 10, -4 },
{ 81101, 10, -4 },
{ 78832, 10, -4 },
{ 70363, 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,
10,
10,
18,
18,
19,
20,
21,
22,
29,
29,
30,
31,
32,
33
},
aid2 {
28,
30,
28,
29,
19,
20,
21,
22,
23,
23,
30,
31,
33,
32,
36,
36
}
}
}
}
}
},
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 { 85, 10, 1 }
},
{
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 '00000371F07BB0006400000000000000000000000001600000003060
C000000000005801F400001E04004000000C28C1DE0433D1B308100AAC0325727470C3F0B96508
3849983D2844D88820B2E0DD91842108688702C8C9A71888808E900000C0001201002000018000
240200000000000000'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-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl
]-N-(4,5-dimethyl-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-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl
]-N-(4,5-dimethyl-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-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino
)propyl]-N-(4,5-dimethyl-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-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl
]-N-(4,5-dimethyl-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-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl
]-N-(4,5-dimethyl-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-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl
]-N-(4,5-dimethyl-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/C28H38N4O3S2.ClH/c1-20-12-17-25-26(21(20)2)29-28(
36-25)32(19-9-18-30(3)4)27(33)22-13-15-24(16-14-22)37(34,35)31(5)23-10-7-6-8-1
1-23;/h12-17,23H,6-11,18-19H2,1-5H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VWMFJHZTXUWRNN-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 "578.2152112"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H39ClN4O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "579.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=C(C=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(
=O)N(C)C4CCCCC4)C.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=C(C=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(
=O)N(C)C4CCCCC4)C.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 "578.2152112"
}
},
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
}
}
}