PC-Compounds ::= {
{
id {
id cid 68663076
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23,
25,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30
},
aid2 {
20,
23,
14,
24,
29,
30,
8,
13,
14,
10,
12,
41,
18,
21,
24,
9,
10,
31,
11,
32,
33,
34,
35,
12,
36,
37,
38,
39,
15,
16,
40,
17,
42,
43,
44,
45,
46,
47,
19,
22,
19,
20,
48,
26,
25,
49,
50,
26,
51,
24,
28,
52,
27,
53,
54,
55,
29,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
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 8,
above 5,
top 9,
bottom 10,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 24,
bottom 28,
below 52,
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
},
conformers {
{
x {
{ 95323, 10, -4 },
{ 60061, 10, -4 },
{ 112644, 10, -4 },
{ 112644, 10, -4 },
{ 51343, 10, -4 },
{ 25381, 10, -4 },
{ 95323, 10, -4 },
{ 42702, 10, -4 },
{ 4274, 10, -3 },
{ 34022, 10, -4 },
{ 34099, 10, -4 },
{ 2542, 10, -3 },
{ 51304, 10, -4 },
{ 60022, 10, -4 },
{ 42625, 10, -4 },
{ 59945, 10, -4 },
{ 68663, 10, -4 },
{ 86663, 10, -4 },
{ 77724, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 68663, 10, -4 },
{ 103984, 10, -4 },
{ 103984, 10, -4 },
{ 103984, 10, -4 },
{ 77724, 10, -4 },
{ 103984, 10, -4 },
{ 112644, 10, -4 },
{ 112644, 10, -4 },
{ 121304, 10, -4 },
{ 42678, 10, -4 },
{ 44883, 10, -4 },
{ 48842, 10, -4 },
{ 37989, 10, -4 },
{ 30019, 10, -4 },
{ 30132, 10, -4 },
{ 38103, 10, -4 },
{ 1931, 10, -3 },
{ 23322, 10, -4 },
{ 45947, 10, -4 },
{ 2, 10, 0 },
{ 45704, 10, -4 },
{ 37243, 10, -4 },
{ 39545, 10, -4 },
{ 63066, 10, -4 },
{ 65302, 10, -4 },
{ 56824, 10, -4 },
{ 77795, 10, -4 },
{ 89218, 10, -4 },
{ 93203, 10, -4 },
{ 63306, 10, -4 },
{ 103984, 10, -4 },
{ 110089, 10, -4 },
{ 106104, 10, -4 },
{ 77795, 10, -4 },
{ 97878, 10, -4 },
{ 101863, 10, -4 },
{ 115744, 10, -4 },
{ 118013, 10, -4 },
{ 109544, 10, -4 },
{ 11875, 10, -3 },
{ 114764, 10, -4 },
{ 118204, 10, -4 },
{ 126673, 10, -4 },
{ 124404, 10, -4 }
},
y {
{ 32327, 10, -4 },
{ 2085, 10, -4 },
{ 12327, 10, -4 },
{ -27673, 10, -4 },
{ 17052, 10, -4 },
{ 11952, 10, -4 },
{ 12327, 10, -4 },
{ 12018, 10, -4 },
{ 2019, 10, -4 },
{ 16985, 10, -4 },
{ -3015, 10, -4 },
{ 1952, 10, -4 },
{ 27052, 10, -4 },
{ 12085, 10, -4 },
{ 32018, 10, -4 },
{ 32085, 10, -4 },
{ 17118, 10, -4 },
{ 17327, 10, -4 },
{ 1198, 10, -3 },
{ 27327, 10, -4 },
{ 2327, 10, -4 },
{ 27535, 10, -4 },
{ 27327, 10, -4 },
{ 17327, 10, -4 },
{ -2673, 10, -4 },
{ 32673, 10, -4 },
{ -12673, 10, -4 },
{ 32327, 10, -4 },
{ -17673, 10, -4 },
{ -32673, 10, -4 },
{ 18218, 10, -4 },
{ -3799, 10, -4 },
{ 3119, 10, -4 },
{ 2175, 10, -3 },
{ 21719, 10, -4 },
{ -778, 10, -3 },
{ -7749, 10, -4 },
{ 3005, 10, -4 },
{ -3882, 10, -4 },
{ 23931, 10, -4 },
{ 15031, 10, -4 },
{ 374, 10, -2 },
{ 35098, 10, -4 },
{ 26637, 10, -4 },
{ 26728, 10, -4 },
{ 35206, 10, -4 },
{ 37442, 10, -4 },
{ 578, 10, -3 },
{ 3403, 10, -4 },
{ -3499, 10, -4 },
{ 30656, 10, -4 },
{ 33527, 10, -4 },
{ -375, 10, -3 },
{ 3153, 10, -4 },
{ 38873, 10, -4 },
{ -11597, 10, -4 },
{ -18499, 10, -4 },
{ 26957, 10, -4 },
{ 35427, 10, -4 },
{ 37696, 10, -4 },
{ -1875, 10, -3 },
{ -11847, 10, -4 },
{ -38043, 10, -4 },
{ -35773, 10, -4 },
{ -27304, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
8,
17,
17,
18,
18,
20,
22,
23
},
aid2 {
5,
19,
22,
19,
20,
26,
26,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 1
},
{
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 '00000371F07B30004000000000000000000000000000000000003C58
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/c1-16(2)26(19-8-7-11-24-15-19)23(28)1
8-9-10-21-20(14-18)25(12-5-6-13-29-4)22(27)17(3)30-21/h9-10,14,16-17,19,24H,5-
8,11-13,15H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NSGTXGIMLRLYHS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.23991316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H35N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.6"
},
{
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"
},
{
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"
},
{
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 "433.23991316"
}
},
count {
heavy-atom 30,
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 1,
tautomers -1
}
}
}