PC-Compounds ::= {
{
id {
id cid 67378973
},
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,
71,
72,
73,
74,
75,
76
},
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,
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,
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,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
22,
22,
23,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
21,
26,
16,
24,
7,
8,
13,
15,
16,
58,
18,
20,
24,
9,
40,
41,
10,
42,
43,
11,
44,
45,
12,
46,
47,
12,
48,
49,
50,
51,
14,
52,
53,
15,
54,
55,
56,
57,
17,
19,
22,
19,
21,
59,
25,
60,
61,
23,
23,
62,
63,
26,
27,
28,
29,
30,
64,
31,
65,
33,
66,
32,
34,
32,
67,
68,
35,
36,
69,
70,
71,
37,
72,
38,
73,
39,
74,
39,
75,
76
},
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 26,
ltop 1,
lbottom 24,
right 29,
rtop 66,
rbottom 33,
parity opposite,
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,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 120118, 10, -4 },
{ 84856, 10, -4 },
{ 137439, 10, -4 },
{ 41497, 10, -4 },
{ 76138, 10, -4 },
{ 120118, 10, -4 },
{ 42206, 10, -4 },
{ 33256, 10, -4 },
{ 34849, 10, -4 },
{ 23689, 10, -4 },
{ 24967, 10, -4 },
{ 2, 10, 0 },
{ 50176, 10, -4 },
{ 58817, 10, -4 },
{ 67497, 10, -4 },
{ 84817, 10, -4 },
{ 93458, 10, -4 },
{ 111458, 10, -4 },
{ 102519, 10, -4 },
{ 120118, 10, -4 },
{ 111458, 10, -4 },
{ 93458, 10, -4 },
{ 102519, 10, -4 },
{ 128779, 10, -4 },
{ 128779, 10, -4 },
{ 128779, 10, -4 },
{ 128779, 10, -4 },
{ 137439, 10, -4 },
{ 137439, 10, -4 },
{ 137439, 10, -4 },
{ 146099, 10, -4 },
{ 146099, 10, -4 },
{ 146099, 10, -4 },
{ 137439, 10, -4 },
{ 154759, 10, -4 },
{ 146099, 10, -4 },
{ 16342, 10, -3 },
{ 154759, 10, -4 },
{ 16342, 10, -3 },
{ 48137, 10, -4 },
{ 45285, 10, -4 },
{ 30177, 10, -4 },
{ 37817, 10, -4 },
{ 39958, 10, -4 },
{ 32562, 10, -4 },
{ 17562, 10, -4 },
{ 2325, 10, -3 },
{ 25406, 10, -4 },
{ 19035, 10, -4 },
{ 15439, 10, -4 },
{ 14891, 10, -4 },
{ 46209, 10, -4 },
{ 5418, 10, -3 },
{ 62784, 10, -4 },
{ 54814, 10, -4 },
{ 6353, 10, -3 },
{ 715, 10, -2 },
{ 76114, 10, -4 },
{ 10259, 10, -3 },
{ 114013, 10, -4 },
{ 117998, 10, -4 },
{ 88101, 10, -4 },
{ 10259, 10, -3 },
{ 123409, 10, -4 },
{ 137439, 10, -4 },
{ 137439, 10, -4 },
{ 151468, 10, -4 },
{ 151468, 10, -4 },
{ 131239, 10, -4 },
{ 137439, 10, -4 },
{ 143639, 10, -4 },
{ 154759, 10, -4 },
{ 14073, 10, -3 },
{ 168789, 10, -4 },
{ 154759, 10, -4 },
{ 168789, 10, -4 }
},
y {
{ 269, 10, -2 },
{ -3341, 10, -4 },
{ 69, 10, -2 },
{ 11492, 10, -4 },
{ 11625, 10, -4 },
{ 69, 10, -2 },
{ 21466, 10, -4 },
{ 5827, 10, -4 },
{ 2824, 10, -3 },
{ 8737, 10, -4 },
{ 26711, 10, -4 },
{ 18032, 10, -4 },
{ 6525, 10, -4 },
{ 11558, 10, -4 },
{ 6592, 10, -4 },
{ 6659, 10, -4 },
{ 11692, 10, -4 },
{ 119, 10, -2 },
{ 6553, 10, -4 },
{ -31, 10, -2 },
{ 219, 10, -2 },
{ 22108, 10, -4 },
{ 27247, 10, -4 },
{ 119, 10, -2 },
{ -81, 10, -2 },
{ 219, 10, -2 },
{ -181, 10, -2 },
{ -31, 10, -2 },
{ 269, 10, -2 },
{ -231, 10, -2 },
{ -81, 10, -2 },
{ -181, 10, -2 },
{ 219, 10, -2 },
{ -331, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ 119, 10, -2 },
{ 19662, 10, -4 },
{ 26848, 10, -4 },
{ 445, 10, -4 },
{ 1627, 10, -4 },
{ 31752, 10, -4 },
{ 34002, 10, -4 },
{ 779, 10, -3 },
{ 2553, 10, -4 },
{ 32896, 10, -4 },
{ 28516, 10, -4 },
{ 22231, 10, -4 },
{ 1452, 10, -3 },
{ 176, 10, -3 },
{ 1791, 10, -4 },
{ 16323, 10, -4 },
{ 16292, 10, -4 },
{ 1827, 10, -4 },
{ 1858, 10, -4 },
{ 17825, 10, -4 },
{ 354, 10, -4 },
{ -2023, 10, -4 },
{ -8926, 10, -4 },
{ 25229, 10, -4 },
{ 33446, 10, -4 },
{ -212, 10, -2 },
{ 31, 10, -2 },
{ 331, 10, -2 },
{ -5, 10, -1 },
{ -212, 10, -2 },
{ -331, 10, -2 },
{ -393, 10, -2 },
{ -331, 10, -2 },
{ 331, 10, -2 },
{ 88, 10, -2 },
{ 25, 10, -1 },
{ 7, 10, -2 },
{ 88, 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,
21,
22,
25,
25,
27,
28,
30,
31,
33,
33,
35,
36,
37,
38
},
aid2 {
19,
22,
19,
21,
23,
23,
27,
28,
30,
31,
32,
32,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 833, 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 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 '00000371F07F30004000000000000000000000000000000000003C60
C1000580000000B15000001E04100000000C08C1D80432C183C00008880225525000820000250A
1008889D0864C8082032E0D591842108609600E8C9871C88408E10000240000001002000048000
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 "(2E)-N-[3-(azepan-1-yl)propyl]-2-benzylidene-4-(m-tolylmet
hyl)-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 "(2E)-N-[3-(1-azepanyl)propyl]-4-[(3-methylphenyl)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 "2021.05.07"
},
value sval "(2E)-N-[3-(azepan-1-yl)propyl]-2-benzylidene
-4-[(3-methylphenyl)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 "2021.05.07"
},
value sval "(2E)-N-[3-(azepan-1-yl)propyl]-2-benzylidene-4-[(3-methylp
henyl)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 "2021.05.07"
},
value sval "(2E)-N-[3-(azepan-1-yl)propyl]-4-[(3-methylphenyl)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 "2021.05.07"
},
value sval "(2E)-N-[3-(azepan-1-yl)propyl]-2-benzal-3-keto-4-(3-methyl
benzyl)-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/C33H37N3O2S/c1-25-11-9-14-27(21-25)24-36-29-23-28
(32(37)34-17-10-20-35-18-7-2-3-8-19-35)15-16-30(29)39-31(33(36)38)22-26-12-5-4
-6-13-26/h4-6,9,11-16,21-23H,2-3,7-8,10,17-20,24H2,1H3,(H,34,37)/b31-22+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PRHVFPJWIANYKA-DFKUXCBWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 65, 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 "539.26064861"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H37N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "539.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=CC=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN4CCCCCC4)SC(=CC5=
CC=CC=C5)C2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=CC=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN4CCCCCC4)S/C(=C/C
5=CC=CC=C5)/C2=O"
},
{
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 "539.26064861"
}
},
count {
heavy-atom 39,
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
}
}
}