PC-Compounds ::= {
{
id {
id cid 71453502
},
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
},
element {
s,
f,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
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,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
23,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
21,
23,
27,
16,
24,
8,
9,
14,
15,
16,
48,
19,
24,
52,
10,
32,
33,
11,
34,
35,
12,
36,
37,
13,
38,
39,
13,
40,
41,
42,
43,
15,
44,
45,
46,
47,
17,
18,
20,
19,
49,
21,
22,
50,
22,
51,
24,
25,
26,
53,
27,
28,
29,
30,
54,
31,
55,
31,
56,
57
},
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 23,
ltop 1,
lbottom 24,
right 25,
rtop 26,
rbottom 53,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 111388, 10, -4 },
{ 146029, 10, -4 },
{ 76125, 10, -4 },
{ 128708, 10, -4 },
{ 41446, 10, -4 },
{ 67407, 10, -4 },
{ 111388, 10, -4 },
{ 42232, 10, -4 },
{ 33162, 10, -4 },
{ 34927, 10, -4 },
{ 23617, 10, -4 },
{ 25033, 10, -4 },
{ 2, 10, 0 },
{ 50087, 10, -4 },
{ 58766, 10, -4 },
{ 76087, 10, -4 },
{ 84728, 10, -4 },
{ 93788, 10, -4 },
{ 102728, 10, -4 },
{ 84728, 10, -4 },
{ 102728, 10, -4 },
{ 93788, 10, -4 },
{ 120048, 10, -4 },
{ 120048, 10, -4 },
{ 128708, 10, -4 },
{ 128708, 10, -4 },
{ 137369, 10, -4 },
{ 120048, 10, -4 },
{ 137369, 10, -4 },
{ 120048, 10, -4 },
{ 128708, 10, -4 },
{ 45352, 10, -4 },
{ 48149, 10, -4 },
{ 3769, 10, -3 },
{ 30041, 10, -4 },
{ 32684, 10, -4 },
{ 40063, 10, -4 },
{ 2313, 10, -3 },
{ 17483, 10, -4 },
{ 19116, 10, -4 },
{ 2552, 10, -3 },
{ 14864, 10, -4 },
{ 15471, 10, -4 },
{ 54054, 10, -4 },
{ 46083, 10, -4 },
{ 54799, 10, -4 },
{ 6277, 10, -3 },
{ 67383, 10, -4 },
{ 9386, 10, -3 },
{ 7937, 10, -3 },
{ 9386, 10, -3 },
{ 111388, 10, -4 },
{ 134078, 10, -4 },
{ 114679, 10, -4 },
{ 142738, 10, -4 },
{ 114679, 10, -4 },
{ 128708, 10, -4 }
},
y {
{ 3587, 10, -4 },
{ 13587, 10, -4 },
{ -26654, 10, -4 },
{ -16413, 10, -4 },
{ -16788, 10, -4 },
{ -11688, 10, -4 },
{ -16413, 10, -4 },
{ -26757, 10, -4 },
{ -11187, 10, -4 },
{ -33587, 10, -4 },
{ -14171, 10, -4 },
{ -32135, 10, -4 },
{ -23494, 10, -4 },
{ -11755, 10, -4 },
{ -16721, 10, -4 },
{ -16654, 10, -4 },
{ -11621, 10, -4 },
{ -1676, 10, -3 },
{ -11413, 10, -4 },
{ -1205, 10, -4 },
{ -1413, 10, -4 },
{ 3934, 10, -4 },
{ -1413, 10, -4 },
{ -11413, 10, -4 },
{ 3587, 10, -4 },
{ 13587, 10, -4 },
{ 18587, 10, -4 },
{ 18587, 10, -4 },
{ 28587, 10, -4 },
{ 28587, 10, -4 },
{ 33587, 10, -4 },
{ -32114, 10, -4 },
{ -24907, 10, -4 },
{ -6952, 10, -4 },
{ -5829, 10, -4 },
{ -39367, 10, -4 },
{ -3706, 10, -3 },
{ -799, 10, -3 },
{ -13271, 10, -4 },
{ -33985, 10, -4 },
{ -38316, 10, -4 },
{ -20021, 10, -4 },
{ -27728, 10, -4 },
{ -699, 10, -3 },
{ -7021, 10, -4 },
{ -21486, 10, -4 },
{ -21455, 10, -4 },
{ -5488, 10, -4 },
{ -22959, 10, -4 },
{ 1916, 10, -4 },
{ 10133, 10, -4 },
{ -22613, 10, -4 },
{ 487, 10, -4 },
{ 15487, 10, -4 },
{ 31687, 10, -4 },
{ 31687, 10, -4 },
{ 39787, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
21,
26,
26,
27,
28,
29,
30
},
aid2 {
18,
20,
19,
21,
22,
22,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 665, 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 5
},
{
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 '00000371E07B31004000000000000000000000000000000000003C60
80000580000000B14000001F04100000000C08C1D80C30C183C00008880225525000820000250A
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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylene
]-3-oxo-4H-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 "(2Z)-N-[2-(1-azepanyl)ethyl]-2-[(2-fluorophenyl)methyliden
e]-3-oxo-4H-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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluoroph
enyl)methylidene]-3-oxo-4H-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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylide
ne]-3-oxo-4H-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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-[(2-fluorophenyl)methylide
ne]-3-oxidanylidene-4H-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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-(2-fluorobenzylidene)-3-ke
to-4H-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/C24H26FN3O2S/c25-19-8-4-3-7-17(19)16-22-24(30)27-
20-15-18(9-10-21(20)31-22)23(29)26-11-14-28-12-5-1-2-6-13-28/h3-4,7-10,15-16H,
1-2,5-6,11-14H2,(H,26,29)(H,27,30)/b22-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XPJCVUIUHLEGDN-JWGURIENSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 42, 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 "439.17297642"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H26FN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4F)C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4F)/C(=O
)N3"
},
{
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 { 867, 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 "439.17297642"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}