PC-Compounds ::= {
{
id {
id cid 67433822
},
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
},
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,
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,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
23,
25,
18,
26,
7,
9,
13,
16,
18,
56,
22,
26,
60,
8,
12,
34,
10,
35,
36,
11,
37,
38,
11,
39,
40,
41,
42,
14,
43,
44,
15,
45,
46,
17,
47,
48,
16,
49,
50,
51,
52,
53,
54,
55,
19,
20,
21,
22,
57,
24,
58,
23,
24,
59,
26,
27,
28,
61,
29,
30,
31,
62,
32,
63,
33,
64,
33,
65,
66
},
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 12,
below 34,
parity any,
type tetrahedral
},
planar {
left 25,
ltop 1,
lbottom 26,
right 27,
rtop 28,
rbottom 61,
parity any,
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
},
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 },
{ 45923, 10, -4 },
{ 54679, 10, -4 },
{ 63359, 10, -4 },
{ 54564, 10, -4 },
{ 80679, 10, -4 },
{ 8932, 10, -3 },
{ 98381, 10, -4 },
{ 8932, 10, -3 },
{ 10732, 10, -3 },
{ 10732, 10, -3 },
{ 98381, 10, -4 },
{ 124641, 10, -4 },
{ 124641, 10, -4 },
{ 133301, 10, -4 },
{ 133301, 10, -4 },
{ 124641, 10, -4 },
{ 141961, 10, -4 },
{ 124641, 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 },
{ 4378, 10, -3 },
{ 39821, 10, -4 },
{ 58646, 10, -4 },
{ 50676, 10, -4 },
{ 59392, 10, -4 },
{ 67362, 10, -4 },
{ 57684, 10, -4 },
{ 59921, 10, -4 },
{ 51443, 10, -4 },
{ 71976, 10, -4 },
{ 98452, 10, -4 },
{ 83963, 10, -4 },
{ 98452, 10, -4 },
{ 11598, 10, -3 },
{ 13867, 10, -3 },
{ 119271, 10, -4 },
{ 147331, 10, -4 },
{ 119271, 10, -4 },
{ 147331, 10, -4 },
{ 133301, 10, -4 }
},
y {
{ 121, 10, -4 },
{ -30121, 10, -4 },
{ -19879, 10, -4 },
{ -15288, 10, -4 },
{ -15154, 10, -4 },
{ -19879, 10, -4 },
{ -5288, 10, -4 },
{ -321, 10, -4 },
{ -20321, 10, -4 },
{ -5355, 10, -4 },
{ -15354, 10, -4 },
{ -254, 10, -4 },
{ -20254, 10, -4 },
{ 9745, 10, -4 },
{ -15221, 10, -4 },
{ -20188, 10, -4 },
{ 14779, 10, -4 },
{ -20121, 10, -4 },
{ -15087, 10, -4 },
{ -20226, 10, -4 },
{ -4671, 10, -4 },
{ -14879, 10, -4 },
{ -4879, 10, -4 },
{ 467, 10, -4 },
{ -4879, 10, -4 },
{ -14879, 10, -4 },
{ 121, 10, -4 },
{ 10121, 10, -4 },
{ 15121, 10, -4 },
{ 15121, 10, -4 },
{ 25121, 10, -4 },
{ 25121, 10, -4 },
{ 30121, 10, -4 },
{ -8367, 10, -4 },
{ 4444, 10, -4 },
{ 4413, 10, -4 },
{ -25086, 10, -4 },
{ -25055, 10, -4 },
{ 463, 10, -4 },
{ -6455, 10, -4 },
{ -14301, 10, -4 },
{ -21189, 10, -4 },
{ -6072, 10, -4 },
{ 846, 10, -4 },
{ -25019, 10, -4 },
{ -24988, 10, -4 },
{ 15563, 10, -4 },
{ 8645, 10, -4 },
{ -10456, 10, -4 },
{ -10487, 10, -4 },
{ -24952, 10, -4 },
{ -24922, 10, -4 },
{ 9421, 10, -4 },
{ 179, 10, -2 },
{ 20136, 10, -4 },
{ -8954, 10, -4 },
{ -26426, 10, -4 },
{ -155, 10, -3 },
{ 6667, 10, -4 },
{ -26079, 10, -4 },
{ -2979, 10, -4 },
{ 12021, 10, -4 },
{ 12021, 10, -4 },
{ 28221, 10, -4 },
{ 28221, 10, -4 },
{ 36321, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
19,
19,
20,
21,
22,
23,
25,
28,
28,
29,
30,
31,
32
},
aid2 {
12,
20,
21,
22,
24,
23,
24,
27,
29,
30,
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 { 691, 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 "2021.05.07"
},
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 2
},
{
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
1008889D0864C8082032E0D591842108609600E8C9871C88808E10000040000001002000008000
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 "2-benzylidene-3-oxo-N-[3-(2-propyl-1-piperidyl)propyl]-4H-
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 "3-oxo-2-(phenylmethylene)-N-[3-(2-propyl-1-piperidinyl)pro
pyl]-4H-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 "2-benzylidene-3-oxo-N-[3-(2-propylpiperidin-1-yl)pr
opyl]-4H-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 "2-benzylidene-3-oxo-N-[3-(2-propylpiperidin-1-yl)propyl]-4
H-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 "3-oxidanylidene-2-(phenylmethylidene)-N-[3-(2-propylpiperi
din-1-yl)propyl]-4H-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 "2-benzal-3-keto-N-[3-(2-propylpiperidino)propyl]-4H-1,4-be
nzothiazine-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/C27H33N3O2S/c1-2-9-22-12-6-7-16-30(22)17-8-15-28-
26(31)21-13-14-24-23(19-21)29-27(32)25(33-24)18-20-10-4-3-5-11-20/h3-5,10-11,1
3-14,18-19,22H,2,6-9,12,15-17H2,1H3,(H,28,31)(H,29,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TUNCBIPYIJLOFJ-UHFFFAOYSA-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 "463.22934848"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3"
},
{
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 { 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 "463.22934848"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}