PC-Compounds ::= {
{
id {
id cid 46374092
},
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
},
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,
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,
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,
21,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
20,
25,
33,
16,
24,
8,
9,
14,
15,
16,
55,
18,
21,
24,
10,
39,
40,
11,
41,
42,
12,
43,
44,
13,
45,
46,
13,
47,
48,
49,
50,
15,
51,
52,
53,
54,
17,
19,
22,
19,
20,
56,
23,
26,
57,
58,
23,
59,
60,
25,
27,
28,
29,
30,
61,
31,
62,
32,
63,
34,
35,
33,
64,
33,
65,
36,
66,
37,
67,
38,
68,
38,
69,
70
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 25,
ltop 1,
lbottom 24,
right 27,
rtop 30,
rbottom 61,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
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 },
{ 102728, 10, -4 },
{ 93788, 10, -4 },
{ 102728, 10, -4 },
{ 111388, 10, -4 },
{ 84728, 10, -4 },
{ 93788, 10, -4 },
{ 120048, 10, -4 },
{ 120048, 10, -4 },
{ 120048, 10, -4 },
{ 128708, 10, -4 },
{ 120048, 10, -4 },
{ 128708, 10, -4 },
{ 128708, 10, -4 },
{ 128708, 10, -4 },
{ 137369, 10, -4 },
{ 137369, 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 },
{ 105282, 10, -4 },
{ 109267, 10, -4 },
{ 7937, 10, -3 },
{ 9386, 10, -3 },
{ 134078, 10, -4 },
{ 114679, 10, -4 },
{ 128708, 10, -4 },
{ 128708, 10, -4 },
{ 142738, 10, -4 },
{ 142738, 10, -4 },
{ 114679, 10, -4 },
{ 142738, 10, -4 },
{ 114679, 10, -4 },
{ 128708, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -4, 10, 0 },
{ -20241, 10, -4 },
{ -1, 10, 0 },
{ -10375, 10, -4 },
{ -5275, 10, -4 },
{ -1, 10, 0 },
{ -20344, 10, -4 },
{ -4774, 10, -4 },
{ -27174, 10, -4 },
{ -7758, 10, -4 },
{ -25722, 10, -4 },
{ -17081, 10, -4 },
{ -5342, 10, -4 },
{ -10308, 10, -4 },
{ -10241, 10, -4 },
{ -5208, 10, -4 },
{ -5, 10, -1 },
{ -10347, 10, -4 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 5208, 10, -4 },
{ 10347, 10, -4 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -25702, 10, -4 },
{ -18494, 10, -4 },
{ -539, 10, -4 },
{ 584, 10, -4 },
{ -32954, 10, -4 },
{ -30647, 10, -4 },
{ -1577, 10, -4 },
{ -6858, 10, -4 },
{ -27572, 10, -4 },
{ -31903, 10, -4 },
{ -13608, 10, -4 },
{ -21315, 10, -4 },
{ -577, 10, -4 },
{ -608, 10, -4 },
{ -15073, 10, -4 },
{ -15042, 10, -4 },
{ 925, 10, -4 },
{ -16546, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ 8329, 10, -4 },
{ 16546, 10, -4 },
{ 69, 10, -2 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -462, 10, -2 },
{ -219, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
20,
22,
26,
26,
28,
29,
30,
30,
31,
32,
34,
35,
36,
37
},
aid2 {
19,
22,
19,
20,
23,
23,
28,
29,
31,
32,
34,
35,
33,
33,
36,
37,
38,
38
}
}
}
}
}
},
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 { 816, 10, 0 }
},
{
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 5
},
{
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 7
},
{
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 '00000371F07B31004000000000000000000000000000000000003C60
C1000580000000B15000001F04100000000C08C1D80C30C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000
000200000000000000'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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-benzylidene-4-[(4-fluoroph
enyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[2-(1-azepanyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-
oxo-2-(phenylmethylene)-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-benzylidene-
4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-benzylidene-4-[(4-fluoroph
enyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3
-oxidanylidene-2-(phenylmethylidene)-1,4-benzothiazine-6-carboxamide"
},
{
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 "(2Z)-N-[2-(azepan-1-yl)ethyl]-2-benzal-4-(4-fluorobenzyl)-
3-keto-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H32FN3O2S/c32-26-13-10-24(11-14-26)22-35-27-21
-25(30(36)33-16-19-34-17-6-1-2-7-18-34)12-15-28(27)38-29(31(35)37)20-23-8-4-3-
5-9-23/h3-5,8-15,20-21H,1-2,6-7,16-19,22H2,(H,33,36)/b29-20-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SEDBWQZCSWCKCN-BRPDVVIDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 58, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "529.21992661"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H32FN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "529.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3C
C5=CC=C(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCCN(CC1)CCNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4)/C(=O)
N3CC5=CC=C(C=C5)F"
},
{
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 { 78, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "529.21992661"
}
},
count {
heavy-atom 38,
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
}
}
}