PC-Compounds ::= {
{
id {
id cid 58538893
},
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
},
element {
s,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
23,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
21,
26,
17,
25,
7,
9,
13,
16,
17,
55,
19,
23,
25,
8,
12,
35,
10,
36,
37,
11,
38,
39,
11,
40,
41,
42,
43,
15,
44,
45,
14,
46,
47,
16,
48,
49,
50,
51,
52,
53,
54,
18,
20,
22,
20,
21,
56,
24,
24,
57,
27,
58,
59,
60,
26,
30,
28,
29,
31,
61,
32,
62,
34,
63,
33,
64,
33,
65,
66,
67,
68,
69
},
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,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 12,
below 35,
parity any,
type tetrahedral
},
planar {
left 26,
ltop 1,
lbottom 25,
right 30,
rtop 34,
rbottom 63,
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
},
conformers {
{
x {
{ 11598, 10, -3 },
{ 80718, 10, -4 },
{ 133301, 10, -4 },
{ 37359, 10, -4 },
{ 72, 10, -1 },
{ 11598, 10, -3 },
{ 3732, 10, -3 },
{ 28641, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 45961, 10, -4 },
{ 46038, 10, -4 },
{ 54679, 10, -4 },
{ 45923, 10, -4 },
{ 63359, 10, -4 },
{ 80679, 10, -4 },
{ 8932, 10, -3 },
{ 10732, 10, -3 },
{ 98381, 10, -4 },
{ 10732, 10, -3 },
{ 8932, 10, -3 },
{ 11598, 10, -3 },
{ 98381, 10, -4 },
{ 124641, 10, -4 },
{ 124641, 10, -4 },
{ 124641, 10, -4 },
{ 133301, 10, -4 },
{ 124641, 10, -4 },
{ 133301, 10, -4 },
{ 141961, 10, -4 },
{ 133301, 10, -4 },
{ 141961, 10, -4 },
{ 133301, 10, -4 },
{ 42702, 10, -4 },
{ 32608, 10, -4 },
{ 24637, 10, -4 },
{ 24751, 10, -4 },
{ 32722, 10, -4 },
{ 17857, 10, -4 },
{ 13898, 10, -4 },
{ 13929, 10, -4 },
{ 1794, 10, -3 },
{ 48104, 10, -4 },
{ 52063, 10, -4 },
{ 42071, 10, -4 },
{ 50042, 10, -4 },
{ 58646, 10, -4 },
{ 50676, 10, -4 },
{ 52123, 10, -4 },
{ 45899, 10, -4 },
{ 39723, 10, -4 },
{ 59392, 10, -4 },
{ 67362, 10, -4 },
{ 71976, 10, -4 },
{ 98452, 10, -4 },
{ 83963, 10, -4 },
{ 109875, 10, -4 },
{ 11386, 10, -3 },
{ 98452, 10, -4 },
{ 133301, 10, -4 },
{ 119271, 10, -4 },
{ 13867, 10, -3 },
{ 147331, 10, -4 },
{ 133301, 10, -4 },
{ 147331, 10, -4 },
{ 139501, 10, -4 },
{ 133301, 10, -4 },
{ 127101, 10, -4 }
},
y {
{ 2, 10, 0 },
{ -10241, 10, -4 },
{ 0, 10, 0 },
{ 4592, 10, -4 },
{ 4725, 10, -4 },
{ -0, 10, 0 },
{ 14592, 10, -4 },
{ 19558, 10, -4 },
{ -442, 10, -4 },
{ 14525, 10, -4 },
{ 4525, 10, -4 },
{ 19625, 10, -4 },
{ -375, 10, -4 },
{ 4658, 10, -4 },
{ 29625, 10, -4 },
{ -308, 10, -4 },
{ -241, 10, -4 },
{ 4792, 10, -4 },
{ 5, 10, -1 },
{ -347, 10, -4 },
{ 15, 10, -1 },
{ 15208, 10, -4 },
{ -1, 10, 0 },
{ 20347, 10, -4 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ 3, 10, 0 },
{ 11512, 10, -4 },
{ 24323, 10, -4 },
{ 24292, 10, -4 },
{ -5207, 10, -4 },
{ -5176, 10, -4 },
{ 20343, 10, -4 },
{ 13425, 10, -4 },
{ 5578, 10, -4 },
{ -1309, 10, -4 },
{ 13807, 10, -4 },
{ 20725, 10, -4 },
{ -514, 10, -3 },
{ -5109, 10, -4 },
{ 9423, 10, -4 },
{ 9392, 10, -4 },
{ 29649, 10, -4 },
{ 35825, 10, -4 },
{ 29601, 10, -4 },
{ -5073, 10, -4 },
{ -5042, 10, -4 },
{ 10925, 10, -4 },
{ -6546, 10, -4 },
{ 18329, 10, -4 },
{ -8923, 10, -4 },
{ -15826, 10, -4 },
{ 26546, 10, -4 },
{ -38, 10, -2 },
{ -281, 10, -2 },
{ 169, 10, -2 },
{ -119, 10, -2 },
{ -362, 10, -2 },
{ -281, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 3, 10, 0 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
18,
18,
19,
19,
21,
22,
27,
27,
28,
29,
31,
32
},
aid2 {
12,
20,
22,
20,
21,
24,
24,
28,
29,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 72, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371F07B30004000000000000000000000000000000000003C78
81000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A
1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethyl-1-piperidyl)propy
l]-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 "2021.05.07"
},
value sval "(2Z)-2-ethylidene-N-[3-(2-ethyl-1-piperidinyl)propyl]-3-ox
o-4-(phenylmethyl)-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 "2021.05.07"
},
value sval "(2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethylpipe
ridin-1-yl)propyl]-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 "2021.05.07"
},
value sval "(2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethylpiperidin-1-yl)pro
pyl]-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 "2021.05.07"
},
value sval "(2Z)-2-ethylidene-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-ox
idanylidene-4-(phenylmethyl)-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 "2021.05.07"
},
value sval "(2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethylpiperidino)propyl]
-3-keto-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H35N3O2S/c1-3-23-13-8-9-17-30(23)18-10-16-29-2
7(32)22-14-15-26-24(19-22)31(28(33)25(4-2)34-26)20-21-11-6-5-7-12-21/h4-7,11-1
2,14-15,19,23H,3,8-10,13,16-18,20H2,1-2H3,(H,29,32)/b25-4-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KMXBZHVWLSKBEV-UJOWUYHQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "477.24499854"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H35N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC(=CC)C(=O)N3CC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)S/C(=C\C)/C(=O)N3CC4=CC=C
C=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 78, 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 "477.24499854"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}