PC-Compounds ::= {
{
id {
id cid 60489810
},
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,
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,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
24
},
aid2 {
22,
24,
11,
25,
7,
8,
11,
10,
12,
13,
21,
25,
52,
9,
26,
27,
10,
28,
29,
14,
15,
30,
31,
32,
16,
17,
33,
34,
18,
35,
36,
37,
38,
39,
40,
41,
42,
19,
20,
43,
44,
45,
46,
47,
48,
21,
49,
23,
50,
22,
23,
51,
25,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
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 {
{ 106882, 10, -4 },
{ 71962, 10, -4 },
{ 124583, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 106882, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 115942, 10, -4 },
{ 115942, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 54641, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 10681, 10, -3 },
{ 122051, 10, -4 },
{ 118033, 10, -4 }
},
y {
{ 12847, 10, -4 },
{ -175, 10, -2 },
{ -7742, 10, -4 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -7847, 10, -4 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 7708, 10, -4 },
{ -2708, 10, -4 },
{ 6423, 10, -4 },
{ 13326, 10, -4 },
{ -1225, 10, -3 },
{ -1225, 10, -3 },
{ 63, 10, -2 },
{ 2249, 10, -4 },
{ 2249, 10, -4 },
{ 2249, 10, -4 },
{ 2249, 10, -4 },
{ -23326, 10, -4 },
{ -16423, 10, -4 },
{ 225, 10, -2 },
{ 287, 10, -2 },
{ 225, 10, -2 },
{ 12869, 10, -4 },
{ 44, 10, -2 },
{ 2131, 10, -4 },
{ -2131, 10, -4 },
{ -106, 10, -2 },
{ -12869, 10, -4 },
{ -17131, 10, -4 },
{ -256, 10, -2 },
{ -27869, 10, -4 },
{ -137, 10, -2 },
{ 106, 10, -2 },
{ 187, 10, -2 },
{ -14046, 10, -4 },
{ 6647, 10, -4 },
{ 13545, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
19,
20,
21,
22
},
aid2 {
19,
20,
21,
23,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 454, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30004000000000000000000000000000000000003C40
00000000000000B10000001E04100000000D08C5D804B2C183C00008880225525000820000250A
1008881D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-N-isobutyl-3-oxo-4H-1,4-benzothi
azine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-3-oxo-4H-1,4-
benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)
-3-oxo-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-3-oxo-4H-1,4-
benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-3-oxidanylide
ne-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(diethylamino)ethyl]-N-isobutyl-3-keto-4H-1,4-benzoth
iazine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H29N3O2S/c1-5-21(6-2)9-10-22(12-14(3)4)19(24)1
5-7-8-17-16(11-15)20-18(23)13-25-17/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,20,2
3)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GDNSHMIFLRTQDZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.19804835"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H29N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCN(CC(C)C)C(=O)C1=CC2=C(C=C1)SCC(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCN(CC(C)C)C(=O)C1=CC2=C(C=C1)SCC(=O)N2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "363.19804835"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}