PC-Compounds ::= {
{
id {
id cid 68254577
},
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,
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,
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,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33
},
aid2 {
21,
24,
33,
33,
17,
25,
32,
11,
16,
17,
13,
15,
44,
22,
25,
27,
31,
32,
64,
12,
13,
34,
14,
35,
36,
37,
38,
15,
39,
40,
41,
42,
18,
19,
43,
20,
45,
46,
47,
48,
49,
50,
23,
26,
25,
29,
30,
23,
24,
51,
28,
28,
52,
31,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
33,
65
},
order {
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 13,
bottom 12,
below 34,
parity counterclockwise,
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 },
{ 121304, 10, -4 },
{ 103984, 10, -4 },
{ 60061, 10, -4 },
{ 112644, 10, -4 },
{ 121304, 10, -4 },
{ 51343, 10, -4 },
{ 25381, 10, -4 },
{ 95323, 10, -4 },
{ 103984, 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 },
{ 103984, 10, -4 },
{ 86663, 10, -4 },
{ 77724, 10, -4 },
{ 86663, 10, -4 },
{ 103984, 10, -4 },
{ 68663, 10, -4 },
{ 95323, 10, -4 },
{ 77724, 10, -4 },
{ 113984, 10, -4 },
{ 108984, 10, -4 },
{ 103984, 10, -4 },
{ 112644, 10, -4 },
{ 112644, 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 },
{ 63306, 10, -4 },
{ 89218, 10, -4 },
{ 93203, 10, -4 },
{ 77795, 10, -4 },
{ 113984, 10, -4 },
{ 120184, 10, -4 },
{ 113984, 10, -4 },
{ 114353, 10, -4 },
{ 112084, 10, -4 },
{ 103614, 10, -4 },
{ 110089, 10, -4 },
{ 106104, 10, -4 },
{ 98614, 10, -4 },
{ 118013, 10, -4 }
},
y {
{ 3067, 10, -3 },
{ -3433, 10, -3 },
{ -3433, 10, -3 },
{ 428, 10, -4 },
{ 1067, 10, -3 },
{ -1433, 10, -3 },
{ 15395, 10, -4 },
{ 10295, 10, -4 },
{ 1067, 10, -3 },
{ -1433, 10, -3 },
{ 10362, 10, -4 },
{ 362, 10, -4 },
{ 15328, 10, -4 },
{ -4672, 10, -4 },
{ 295, 10, -4 },
{ 25395, 10, -4 },
{ 10428, 10, -4 },
{ 30362, 10, -4 },
{ 30428, 10, -4 },
{ 15462, 10, -4 },
{ 2567, 10, -3 },
{ 1567, 10, -3 },
{ 10323, 10, -4 },
{ 2567, 10, -3 },
{ 1567, 10, -3 },
{ 25878, 10, -4 },
{ 67, 10, -3 },
{ 31016, 10, -4 },
{ 2567, 10, -3 },
{ 3433, 10, -3 },
{ -433, 10, -3 },
{ -1933, 10, -3 },
{ -2933, 10, -3 },
{ 16562, 10, -4 },
{ -5456, 10, -4 },
{ 1462, 10, -4 },
{ 20093, 10, -4 },
{ 20062, 10, -4 },
{ -9436, 10, -4 },
{ -9406, 10, -4 },
{ 1348, 10, -4 },
{ -5539, 10, -4 },
{ 22274, 10, -4 },
{ 13374, 10, -4 },
{ 35743, 10, -4 },
{ 33441, 10, -4 },
{ 2498, 10, -3 },
{ 25071, 10, -4 },
{ 33549, 10, -4 },
{ 35786, 10, -4 },
{ 4124, 10, -4 },
{ 28999, 10, -4 },
{ 1746, 10, -4 },
{ -5156, 10, -4 },
{ 37216, 10, -4 },
{ 1947, 10, -3 },
{ 2567, 10, -3 },
{ 3187, 10, -3 },
{ 3123, 10, -3 },
{ 397, 10, -2 },
{ 3743, 10, -3 },
{ -5407, 10, -4 },
{ 1496, 10, -4 },
{ -1743, 10, -3 },
{ -2623, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
20,
20,
22,
22,
24,
26
},
aid2 {
7,
23,
26,
23,
24,
28,
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 { 737, 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 7
},
{
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 7
},
{
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 '00000371F07BB1804000000000000000000000000000000000003C58
80000000000000B10000001F04100000000C28C1D81432C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000
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 "4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-isopropyl-2,2-dim
ethyl-3-oxo-N-[(3R)-3-piperidyl]-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-[2-[(2,2-difluoro-1-oxoethyl)amino]ethyl]-2,2-dimethyl-3
-oxo-N-[(3R)-3-piperidinyl]-N-propan-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-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-
N-[(3R)-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-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-
N-[(3R)-piperidin-3-yl]-N-propan-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-[2-[2,2-bis(fluoranyl)ethanoylamino]ethyl]-2,2-dimethyl-
3-oxidanylidene-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzothiazine-6-carb
oxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-isopropyl-3-keto-
2,2-dimethyl-N-[(3R)-3-piperidyl]-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/C23H32F2N4O3S/c1-14(2)29(16-6-5-9-26-13-16)21(31)
15-7-8-18-17(12-15)28(22(32)23(3,4)33-18)11-10-27-20(30)19(24)25/h7-8,12,14,16
,19,26H,5-6,9-11,13H2,1-4H3,(H,27,30)/t16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IOKSLWRSLYVLQZ-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "482.21631839"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H32F2N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(C1CCCNC1)C(=O)C2=CC3=C(C=C2)SC(C(=O)N3CCNC(=O)C(F)F
)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N([C@@H]1CCCNC1)C(=O)C2=CC3=C(C=C2)SC(C(=O)N3CCNC(=O)
C(F)F)(C)C"
},
{
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 { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.21631839"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}