PC-Compounds ::= {
{
id {
id cid 71449854
},
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
},
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,
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,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
18,
20,
13,
21,
7,
8,
11,
12,
13,
42,
16,
21,
46,
9,
30,
31,
10,
32,
33,
10,
34,
35,
36,
37,
12,
38,
39,
40,
41,
14,
15,
17,
16,
43,
18,
19,
44,
19,
45,
21,
22,
23,
47,
24,
26,
25,
48,
27,
29,
28,
49,
28,
50,
51,
52,
53,
54
},
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 1,
lbottom 21,
right 22,
rtop 23,
rbottom 47,
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
},
conformers {
{
x {
{ 105756, 10, -4 },
{ 70493, 10, -4 },
{ 123076, 10, -4 },
{ 35814, 10, -4 },
{ 61775, 10, -4 },
{ 105756, 10, -4 },
{ 26663, 10, -4 },
{ 34807, 10, -4 },
{ 2, 10, 0 },
{ 25033, 10, -4 },
{ 44455, 10, -4 },
{ 53134, 10, -4 },
{ 70454, 10, -4 },
{ 79095, 10, -4 },
{ 88156, 10, -4 },
{ 97095, 10, -4 },
{ 79095, 10, -4 },
{ 97095, 10, -4 },
{ 88156, 10, -4 },
{ 114416, 10, -4 },
{ 114416, 10, -4 },
{ 123076, 10, -4 },
{ 123076, 10, -4 },
{ 131736, 10, -4 },
{ 131736, 10, -4 },
{ 114416, 10, -4 },
{ 123076, 10, -4 },
{ 114416, 10, -4 },
{ 140397, 10, -4 },
{ 29742, 10, -4 },
{ 21633, 10, -4 },
{ 35479, 10, -4 },
{ 41007, 10, -4 },
{ 15834, 10, -4 },
{ 14998, 10, -4 },
{ 19379, 10, -4 },
{ 26972, 10, -4 },
{ 48422, 10, -4 },
{ 40451, 10, -4 },
{ 49167, 10, -4 },
{ 57138, 10, -4 },
{ 61751, 10, -4 },
{ 88228, 10, -4 },
{ 73738, 10, -4 },
{ 88228, 10, -4 },
{ 105756, 10, -4 },
{ 128446, 10, -4 },
{ 137106, 10, -4 },
{ 109047, 10, -4 },
{ 123076, 10, -4 },
{ 109047, 10, -4 },
{ 143497, 10, -4 },
{ 145766, 10, -4 },
{ 137297, 10, -4 }
},
y {
{ 122, 10, -3 },
{ -29021, 10, -4 },
{ -1878, 10, -3 },
{ -19154, 10, -4 },
{ -14054, 10, -4 },
{ -1878, 10, -3 },
{ -15122, 10, -4 },
{ -29104, 10, -4 },
{ -2258, 10, -3 },
{ -31221, 10, -4 },
{ -14121, 10, -4 },
{ -19088, 10, -4 },
{ -19021, 10, -4 },
{ -13988, 10, -4 },
{ -19126, 10, -4 },
{ -1378, 10, -3 },
{ -3571, 10, -4 },
{ -378, 10, -3 },
{ 1567, 10, -4 },
{ -378, 10, -3 },
{ -1378, 10, -3 },
{ 122, 10, -3 },
{ 1122, 10, -3 },
{ 1622, 10, -3 },
{ 26221, 10, -4 },
{ 1622, 10, -3 },
{ 31221, 10, -4 },
{ 26221, 10, -4 },
{ 31221, 10, -4 },
{ -9741, 10, -4 },
{ -11498, 10, -4 },
{ -35267, 10, -4 },
{ -2908, 10, -3 },
{ -17988, 10, -4 },
{ -26243, 10, -4 },
{ -33764, 10, -4 },
{ -3711, 10, -3 },
{ -9356, 10, -4 },
{ -9387, 10, -4 },
{ -23853, 10, -4 },
{ -23822, 10, -4 },
{ -7854, 10, -4 },
{ -25326, 10, -4 },
{ -451, 10, -4 },
{ 7767, 10, -4 },
{ -2498, 10, -3 },
{ -188, 10, -3 },
{ 1312, 10, -3 },
{ 1312, 10, -3 },
{ 3742, 10, -3 },
{ 2932, 10, -3 },
{ 25851, 10, -4 },
{ 3432, 10, -3 },
{ 3659, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
16,
17,
18,
23,
23,
24,
25,
26,
27
},
aid2 {
15,
17,
16,
18,
19,
19,
24,
26,
25,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 632, 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 5
},
{
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 '00000371E07B30004000000000000000000000000001600000003C60
80000000000000B14000001E04100000000C08C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000001002000048000
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)-2-(m-tolylmethylene)-3-oxo-N-(2-pyrrolidin-1-ylethyl)
-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 "(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-N-[2-(1-pyrroli
dinyl)ethyl]-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 "(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-N
-(2-pyrrolidin-1-ylethyl)-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 "(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-N-(2-pyrrolidin
-1-ylethyl)-4H-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-[(3-methylphenyl)methylidene]-3-oxidanylidene-N-(2-
pyrrolidin-1-ylethyl)-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 "(2Z)-3-keto-2-(3-methylbenzylidene)-N-(2-pyrrolidinoethyl)
-4H-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/C23H25N3O2S/c1-16-5-4-6-17(13-16)14-21-23(28)25-1
9-15-18(7-8-20(19)29-21)22(27)24-9-12-26-10-2-3-11-26/h4-8,13-15H,2-3,9-12H2,1
H3,(H,24,27)(H,25,28)/b21-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LPJFPKOKZZHARA-STZFKDTASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "407.16674822"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.5"
},
{
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)C=C2C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN4CCCC4"
},
{
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)/C=C\2/C(=O)NC3=C(S2)C=CC(=C3)C(=O)NCCN4CCCC4"
},
{
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 "407.16674822"
}
},
count {
heavy-atom 29,
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
}
}
}