PC-Compounds ::= {
{
id {
id cid 24793566
},
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
},
element {
cl,
s,
o,
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,
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,
2,
2,
3,
3,
4,
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,
15,
15,
16,
16,
16,
18,
18,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32
},
aid2 {
30,
20,
21,
13,
14,
17,
19,
9,
10,
11,
15,
17,
47,
16,
18,
19,
12,
33,
34,
13,
35,
36,
14,
37,
38,
15,
39,
40,
41,
42,
43,
44,
45,
46,
17,
48,
49,
20,
22,
21,
23,
25,
24,
50,
26,
51,
26,
52,
27,
53,
54,
28,
29,
30,
55,
31,
56,
32,
32,
57,
58
},
order {
single,
single,
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,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 21,
ltop 2,
lbottom 19,
right 25,
rtop 53,
rbottom 27,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 37041, 10, -4 },
{ 37041, 10, -4 },
{ 27981, 10, -4 },
{ 71962, 10, -4 },
{ 27981, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 5135, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 37113, 10, -4 },
{ 37113, 10, -4 },
{ 22623, 10, -4 },
{ 71962, 10, -4 },
{ 22623, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ 144, 10, -2 },
{ 444, 10, -2 },
{ -506, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ -306, 10, -2 },
{ -6, 10, -2 },
{ 244, 10, -2 },
{ -206, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ -156, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -56, 10, -2 },
{ 144, 10, -2 },
{ 94, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 394, 10, -2 },
{ 394, 10, -2 },
{ 24053, 10, -4 },
{ 44747, 10, -4 },
{ 29192, 10, -4 },
{ 444, 10, -2 },
{ 39608, 10, -4 },
{ 394, 10, -2 },
{ 294, 10, -2 },
{ 444, 10, -2 },
{ 244, 10, -2 },
{ 394, 10, -2 },
{ 294, 10, -2 },
{ -14774, 10, -4 },
{ -21677, 10, -4 },
{ -36677, 10, -4 },
{ -29774, 10, -4 },
{ -29774, 10, -4 },
{ -36677, 10, -4 },
{ -21426, 10, -4 },
{ -14523, 10, -4 },
{ -51426, 10, -4 },
{ -44523, 10, -4 },
{ -44523, 10, -4 },
{ -51426, 10, -4 },
{ 226, 10, -4 },
{ -6677, 10, -4 },
{ -37, 10, -2 },
{ 8574, 10, -4 },
{ 15477, 10, -4 },
{ 17854, 10, -4 },
{ 50946, 10, -4 },
{ 26071, 10, -4 },
{ 506, 10, -2 },
{ 42729, 10, -4 },
{ 263, 10, -2 },
{ 506, 10, -2 },
{ 425, 10, -2 },
{ 263, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
20,
22,
23,
24,
27,
27,
28,
29,
30,
31
},
aid2 {
20,
22,
23,
24,
26,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 685, 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 '00000371E07B30004400000000000000000000000000000000003C78
81000000000000B14000001E06100000000C0AE1D82630C183C00408880225525000820000210F
1008889C8866C80A6022E1D3B1972008609600F8C9871080000E00000020000001000000004000
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 "2-[(2E)-2-[(3-chlorophenyl)methylene]-3-oxo-1,4-benzothiaz
in-4-yl]-N-(3-morpholinopropyl)acetamide"
},
{
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 "2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothi
azin-4-yl]-N-[3-(4-morpholinyl)propyl]acetamide"
},
{
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 "2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-b
enzothiazin-4-yl]-N-(3-morpholin-4-ylpropyl)acetamide"
},
{
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 "2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothi
azin-4-yl]-N-(3-morpholin-4-ylpropyl)acetamide"
},
{
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 "2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxidanylidene-1,
4-benzothiazin-4-yl]-N-(3-morpholin-4-ylpropyl)ethanamide"
},
{
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 "2-[(2E)-2-(3-chlorobenzylidene)-3-keto-1,4-benzothiazin-4-
yl]-N-(3-morpholinopropyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H26ClN3O3S/c25-19-6-3-5-18(15-19)16-22-24(30)2
8(20-7-1-2-8-21(20)32-22)17-23(29)26-9-4-10-27-11-13-31-14-12-27/h1-3,5-8,15-1
6H,4,9-14,17H2,(H,26,29)/b22-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZFHCUGHHYRUNLH-CJLVFECKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "471.1383406"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H26ClN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "472.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCCN1CCCNC(=O)CN2C3=CC=CC=C3SC(=CC4=CC(=CC=C4)Cl)C2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCCN1CCCNC(=O)CN2C3=CC=CC=C3S/C(=C/C4=CC(=CC=C4)Cl)/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 "2021.10.14"
},
value fval { 872, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "471.1383406"
}
},
count {
heavy-atom 32,
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
}
}
}