PC-Compounds ::= {
{
id {
id cid 68663075
},
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
},
element {
cl,
s,
o,
o,
o,
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,
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,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
24,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31
},
aid2 {
67,
21,
24,
15,
25,
30,
31,
9,
14,
15,
11,
13,
42,
19,
22,
25,
10,
11,
32,
12,
33,
34,
35,
36,
13,
37,
38,
39,
40,
16,
17,
41,
18,
43,
44,
45,
46,
47,
48,
20,
23,
20,
21,
49,
27,
26,
50,
51,
27,
52,
25,
29,
53,
28,
54,
55,
56,
30,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 11,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 25,
bottom 29,
below 53,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 48682, 10, -4 },
{ 76013, 10, -4 },
{ 40751, 10, -4 },
{ 93334, 10, -4 },
{ 93334, 10, -4 },
{ 32033, 10, -4 },
{ 6071, 10, -4 },
{ 76013, 10, -4 },
{ 23392, 10, -4 },
{ 2343, 10, -3 },
{ 14712, 10, -4 },
{ 14789, 10, -4 },
{ 611, 10, -3 },
{ 31994, 10, -4 },
{ 40712, 10, -4 },
{ 23315, 10, -4 },
{ 40635, 10, -4 },
{ 49353, 10, -4 },
{ 67353, 10, -4 },
{ 58414, 10, -4 },
{ 67353, 10, -4 },
{ 76013, 10, -4 },
{ 49353, 10, -4 },
{ 84674, 10, -4 },
{ 84674, 10, -4 },
{ 84674, 10, -4 },
{ 58414, 10, -4 },
{ 84674, 10, -4 },
{ 93334, 10, -4 },
{ 93334, 10, -4 },
{ 101994, 10, -4 },
{ 23368, 10, -4 },
{ 25573, 10, -4 },
{ 29532, 10, -4 },
{ 18679, 10, -4 },
{ 10709, 10, -4 },
{ 10822, 10, -4 },
{ 18793, 10, -4 },
{ 0, 10, 0 },
{ 4012, 10, -4 },
{ 26637, 10, -4 },
{ 69, 10, -3 },
{ 26394, 10, -4 },
{ 17933, 10, -4 },
{ 20235, 10, -4 },
{ 43756, 10, -4 },
{ 45992, 10, -4 },
{ 37514, 10, -4 },
{ 58485, 10, -4 },
{ 69908, 10, -4 },
{ 73893, 10, -4 },
{ 43996, 10, -4 },
{ 84674, 10, -4 },
{ 90779, 10, -4 },
{ 86794, 10, -4 },
{ 58485, 10, -4 },
{ 78568, 10, -4 },
{ 82553, 10, -4 },
{ 96434, 10, -4 },
{ 98703, 10, -4 },
{ 90234, 10, -4 },
{ 9944, 10, -3 },
{ 95454, 10, -4 },
{ 98894, 10, -4 },
{ 107364, 10, -4 },
{ 105094, 10, -4 },
{ 58682, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 95532, 10, -4 },
{ 65291, 10, -4 },
{ 75532, 10, -4 },
{ 35532, 10, -4 },
{ 80257, 10, -4 },
{ 75157, 10, -4 },
{ 75532, 10, -4 },
{ 75224, 10, -4 },
{ 65224, 10, -4 },
{ 8019, 10, -3 },
{ 6019, 10, -3 },
{ 65157, 10, -4 },
{ 90257, 10, -4 },
{ 7529, 10, -3 },
{ 95224, 10, -4 },
{ 9529, 10, -3 },
{ 80324, 10, -4 },
{ 80532, 10, -4 },
{ 75185, 10, -4 },
{ 90532, 10, -4 },
{ 65532, 10, -4 },
{ 9074, 10, -3 },
{ 90532, 10, -4 },
{ 80532, 10, -4 },
{ 60532, 10, -4 },
{ 95879, 10, -4 },
{ 50532, 10, -4 },
{ 95532, 10, -4 },
{ 45532, 10, -4 },
{ 30532, 10, -4 },
{ 81424, 10, -4 },
{ 59406, 10, -4 },
{ 66324, 10, -4 },
{ 84955, 10, -4 },
{ 84924, 10, -4 },
{ 55426, 10, -4 },
{ 55456, 10, -4 },
{ 6621, 10, -3 },
{ 59323, 10, -4 },
{ 87136, 10, -4 },
{ 78236, 10, -4 },
{ 100605, 10, -4 },
{ 98303, 10, -4 },
{ 89842, 10, -4 },
{ 89933, 10, -4 },
{ 98411, 10, -4 },
{ 100648, 10, -4 },
{ 68986, 10, -4 },
{ 66609, 10, -4 },
{ 59706, 10, -4 },
{ 93861, 10, -4 },
{ 96732, 10, -4 },
{ 59455, 10, -4 },
{ 66358, 10, -4 },
{ 102078, 10, -4 },
{ 51609, 10, -4 },
{ 44706, 10, -4 },
{ 90163, 10, -4 },
{ 98632, 10, -4 },
{ 100901, 10, -4 },
{ 44455, 10, -4 },
{ 51358, 10, -4 },
{ 25163, 10, -4 },
{ 27432, 10, -4 },
{ 35901, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
9,
18,
18,
19,
19,
21,
23,
24
},
aid2 {
6,
20,
23,
20,
21,
27,
27,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 588, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B30004400000000000000000000000000000000003C58
80000000000000B10000001E04100000000C28E5D806B2C183C00408880225525000820000250A
1008889D0864C8086032E09591942108649600E8C9873C88008E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-isopropyl-4-(4-methoxybutyl)-2-methyl-3-oxo-N-(3-piperid
yl)-1,4-benzothiazine-6-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(4-methoxybutyl)-2-methyl-3-oxo-N-(3-piperidinyl)-N-prop
an-2-yl-1,4-benzothiazine-6-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(4-methoxybutyl)-2-methyl-3-oxo-N-piperidin-3-yl-
N-propan-2-yl-1,4-benzothiazine-6-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(4-methoxybutyl)-2-methyl-3-oxo-N-piperidin-3-yl-N-propa
n-2-yl-1,4-benzothiazine-6-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(4-methoxybutyl)-2-methyl-3-oxidanylidene-N-piperidin-3-
yl-N-propan-2-yl-1,4-benzothiazine-6-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-isopropyl-3-keto-4-(4-methoxybutyl)-2-methyl-N-(3-piperi
dyl)-1,4-benzothiazine-6-carboxamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H35N3O3S.ClH/c1-16(2)26(19-8-7-11-24-15-19)23(
28)18-9-10-21-20(14-18)25(12-5-6-13-29-4)22(27)17(3)30-21;/h9-10,14,16-17,19,2
4H,5-8,11-13,15H2,1-4H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RGFCDORJFIUYJQ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.2165909"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H36ClN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)N(C3CCCNC3)C(C)C)CCCCOC.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)N(C3CCCNC3)C(C)C)CCCCOC.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 872, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.2165909"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}