PC-Compounds ::= {
{
id {
id cid 24792848
},
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
},
element {
s,
o,
o,
o,
o,
n,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
23,
25,
18,
26,
31,
34,
32,
35,
10,
11,
14,
12,
13,
15,
16,
18,
53,
21,
26,
57,
12,
36,
37,
13,
38,
39,
40,
41,
42,
43,
16,
44,
45,
17,
46,
47,
48,
49,
50,
51,
52,
19,
20,
22,
21,
54,
23,
24,
55,
24,
56,
26,
27,
28,
58,
29,
30,
31,
59,
33,
60,
32,
33,
61,
62,
63,
64,
65,
66,
67
},
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 25,
ltop 1,
lbottom 26,
right 27,
rtop 58,
rbottom 28,
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
},
conformers {
{
x {
{ 124544, 10, -4 },
{ 89282, 10, -4 },
{ 141865, 10, -4 },
{ 159185, 10, -4 },
{ 176506, 10, -4 },
{ 54602, 10, -4 },
{ 3732, 10, -3 },
{ 80564, 10, -4 },
{ 124544, 10, -4 },
{ 45923, 10, -4 },
{ 54641, 10, -4 },
{ 37282, 10, -4 },
{ 46, 10, -1 },
{ 63243, 10, -4 },
{ 2868, 10, -3 },
{ 71923, 10, -4 },
{ 2, 10, 0 },
{ 89243, 10, -4 },
{ 97884, 10, -4 },
{ 106945, 10, -4 },
{ 115884, 10, -4 },
{ 97884, 10, -4 },
{ 115884, 10, -4 },
{ 106945, 10, -4 },
{ 133204, 10, -4 },
{ 133204, 10, -4 },
{ 141865, 10, -4 },
{ 150525, 10, -4 },
{ 150525, 10, -4 },
{ 159185, 10, -4 },
{ 159185, 10, -4 },
{ 167845, 10, -4 },
{ 167845, 10, -4 },
{ 167845, 10, -4 },
{ 185166, 10, -4 },
{ 4989, 10, -3 },
{ 41919, 10, -4 },
{ 56784, 10, -4 },
{ 60742, 10, -4 },
{ 35139, 10, -4 },
{ 3118, 10, -3 },
{ 42033, 10, -4 },
{ 50003, 10, -4 },
{ 6721, 10, -3 },
{ 5924, 10, -3 },
{ 24712, 10, -4 },
{ 32683, 10, -4 },
{ 67956, 10, -4 },
{ 75926, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 8054, 10, -3 },
{ 107016, 10, -4 },
{ 92526, 10, -4 },
{ 107016, 10, -4 },
{ 124544, 10, -4 },
{ 141865, 10, -4 },
{ 145156, 10, -4 },
{ 159185, 10, -4 },
{ 173215, 10, -4 },
{ 164746, 10, -4 },
{ 173215, 10, -4 },
{ 170945, 10, -4 },
{ 188266, 10, -4 },
{ 190535, 10, -4 },
{ 182066, 10, -4 }
},
y {
{ 14638, 10, -4 },
{ -15604, 10, -4 },
{ -5362, 10, -4 },
{ -15362, 10, -4 },
{ -5362, 10, -4 },
{ -5738, 10, -4 },
{ -15804, 10, -4 },
{ -637, 10, -4 },
{ -5362, 10, -4 },
{ -771, 10, -4 },
{ -15737, 10, -4 },
{ -5804, 10, -4 },
{ -20771, 10, -4 },
{ -704, 10, -4 },
{ -20838, 10, -4 },
{ -5671, 10, -4 },
{ -15871, 10, -4 },
{ -5604, 10, -4 },
{ -571, 10, -4 },
{ -5709, 10, -4 },
{ -362, 10, -4 },
{ 9846, 10, -4 },
{ 9638, 10, -4 },
{ 14984, 10, -4 },
{ 9638, 10, -4 },
{ -362, 10, -4 },
{ 14638, 10, -4 },
{ 9638, 10, -4 },
{ -362, 10, -4 },
{ 14638, 10, -4 },
{ -5362, 10, -4 },
{ -362, 10, -4 },
{ 9638, 10, -4 },
{ -20362, 10, -4 },
{ -362, 10, -4 },
{ 3994, 10, -4 },
{ 3963, 10, -4 },
{ -21555, 10, -4 },
{ -14637, 10, -4 },
{ 14, 10, -4 },
{ -6904, 10, -4 },
{ -25536, 10, -4 },
{ -25505, 10, -4 },
{ 4061, 10, -4 },
{ 403, 10, -3 },
{ -25602, 10, -4 },
{ -25572, 10, -4 },
{ -10436, 10, -4 },
{ -10405, 10, -4 },
{ -1049, 10, -3 },
{ -12792, 10, -4 },
{ -21252, 10, -4 },
{ 5563, 10, -4 },
{ -11909, 10, -4 },
{ 12966, 10, -4 },
{ 21184, 10, -4 },
{ -11562, 10, -4 },
{ 20838, 10, -4 },
{ -3462, 10, -4 },
{ 20838, 10, -4 },
{ 12738, 10, -4 },
{ -25732, 10, -4 },
{ -23462, 10, -4 },
{ -14993, 10, -4 },
{ -5732, 10, -4 },
{ 2738, 10, -4 },
{ 5007, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
21,
22,
23,
28,
28,
29,
30,
31,
32
},
aid2 {
20,
22,
21,
23,
24,
24,
29,
30,
31,
33,
32,
33
}
}
}
}
}
},
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 { 758, 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 7
},
{
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 2
},
{
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 '00000371F07BB8004000000000000000000000000000000000003C78
81000000000000B14000001E04100000000C0CC1D80632C783C00408880225525000820800252A
1008889D0EECC80D6632E4B59B94312A64D611EAE9879CC8108E30000140000041006000028000
008200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E)-2-[(3,4-dimethoxyphenyl)methylene]-N-[2-(4-ethylpiper
azin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-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 "(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-N-[2-(4-ethyl-1-
piperazinyl)ethyl]-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 "(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-N-
[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-N-[2-(4-ethylpip
erazin-1-yl)ethyl]-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 "(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-N-[2-(4-ethylpip
erazin-1-yl)ethyl]-3-oxidanylidene-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 "(2E)-N-[2-(4-ethylpiperazino)ethyl]-3-keto-2-veratrylidene
-4H-1,4-benzothiazine-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/C26H32N4O4S/c1-4-29-11-13-30(14-12-29)10-9-27-25(
31)19-6-8-23-20(17-19)28-26(32)24(35-23)16-18-5-7-21(33-2)22(15-18)34-3/h5-8,1
5-17H,4,9-14H2,1-3H3,(H,27,31)(H,28,32)/b24-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MALLHURRTJCPBM-LFVJCYFKSA-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 "496.21442669"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H32N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC(=C(C=C4)OC)OC
)C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)S/C(=C/C4=CC(=C(C=C4)OC)
OC)/C(=O)N3"
},
{
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 { 108, 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 "496.21442669"
}
},
count {
heavy-atom 35,
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
}
}
}