PC-Compounds ::= {
{
id {
id cid 71460679
},
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
},
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,
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,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
31
},
aid2 {
19,
22,
15,
23,
7,
8,
9,
10,
15,
44,
17,
23,
54,
10,
32,
33,
11,
34,
35,
12,
36,
37,
38,
39,
13,
40,
41,
14,
42,
43,
45,
46,
47,
48,
49,
50,
16,
18,
20,
18,
19,
51,
21,
21,
52,
53,
23,
24,
25,
55,
26,
27,
29,
56,
30,
57,
29,
30,
31,
58,
59,
60,
61,
62
},
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 22,
ltop 1,
lbottom 23,
right 24,
rtop 25,
rbottom 55,
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,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 115942, 10, -4 },
{ 80679, 10, -4 },
{ 133262, 10, -4 },
{ 46, 10, -1 },
{ 71961, 10, -4 },
{ 115942, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 46038, 10, -4 },
{ 6332, 10, -3 },
{ 2868, 10, -3 },
{ 37398, 10, -4 },
{ 2, 10, 0 },
{ 37436, 10, -4 },
{ 80641, 10, -4 },
{ 89282, 10, -4 },
{ 107282, 10, -4 },
{ 98342, 10, -4 },
{ 107282, 10, -4 },
{ 89282, 10, -4 },
{ 98342, 10, -4 },
{ 124602, 10, -4 },
{ 124602, 10, -4 },
{ 133262, 10, -4 },
{ 133262, 10, -4 },
{ 124602, 10, -4 },
{ 141923, 10, -4 },
{ 133262, 10, -4 },
{ 124602, 10, -4 },
{ 141923, 10, -4 },
{ 133262, 10, -4 },
{ 58608, 10, -4 },
{ 50637, 10, -4 },
{ 41287, 10, -4 },
{ 33317, 10, -4 },
{ 48181, 10, -4 },
{ 5214, 10, -3 },
{ 59353, 10, -4 },
{ 67324, 10, -4 },
{ 24712, 10, -4 },
{ 32683, 10, -4 },
{ 35254, 10, -4 },
{ 31296, 10, -4 },
{ 71937, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 31236, 10, -4 },
{ 3746, 10, -3 },
{ 43636, 10, -4 },
{ 98414, 10, -4 },
{ 83924, 10, -4 },
{ 98414, 10, -4 },
{ 115942, 10, -4 },
{ 138632, 10, -4 },
{ 119233, 10, -4 },
{ 147292, 10, -4 },
{ 119233, 10, -4 },
{ 147292, 10, -4 },
{ 139462, 10, -4 },
{ 133262, 10, -4 },
{ 127062, 10, -4 }
},
y {
{ 2704, 10, -4 },
{ -27537, 10, -4 },
{ -17296, 10, -4 },
{ -17671, 10, -4 },
{ -12571, 10, -4 },
{ -17296, 10, -4 },
{ -12638, 10, -4 },
{ -12704, 10, -4 },
{ -27671, 10, -4 },
{ -17604, 10, -4 },
{ -17738, 10, -4 },
{ -32704, 10, -4 },
{ -12771, 10, -4 },
{ -42704, 10, -4 },
{ -17537, 10, -4 },
{ -12504, 10, -4 },
{ -12296, 10, -4 },
{ -17642, 10, -4 },
{ -2296, 10, -4 },
{ -2088, 10, -4 },
{ 3051, 10, -4 },
{ -2296, 10, -4 },
{ -12296, 10, -4 },
{ 2704, 10, -4 },
{ 12704, 10, -4 },
{ 17704, 10, -4 },
{ 17704, 10, -4 },
{ 32704, 10, -4 },
{ 27704, 10, -4 },
{ 27704, 10, -4 },
{ 42704, 10, -4 },
{ -7873, 10, -4 },
{ -7903, 10, -4 },
{ -794, 10, -3 },
{ -797, 10, -3 },
{ -33489, 10, -4 },
{ -26571, 10, -4 },
{ -22369, 10, -4 },
{ -22338, 10, -4 },
{ -22502, 10, -4 },
{ -22472, 10, -4 },
{ -26886, 10, -4 },
{ -33804, 10, -4 },
{ -6371, 10, -4 },
{ -739, 10, -3 },
{ -9692, 10, -4 },
{ -18152, 10, -4 },
{ -42728, 10, -4 },
{ -48904, 10, -4 },
{ -4268, 10, -3 },
{ -23842, 10, -4 },
{ 1033, 10, -4 },
{ 925, 10, -3 },
{ -23496, 10, -4 },
{ -396, 10, -4 },
{ 14604, 10, -4 },
{ 14604, 10, -4 },
{ 30804, 10, -4 },
{ 30804, 10, -4 },
{ 42704, 10, -4 },
{ 48904, 10, -4 },
{ 42704, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
19,
20,
25,
25,
26,
27,
28,
28
},
aid2 {
18,
20,
18,
19,
21,
21,
26,
27,
29,
30,
29,
30
}
}
}
}
}
},
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 { 624, 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 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 9
},
{
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 '00000371E07B30004000000000000000000000000000000000003C60
80000000000000B14000001E04100000000C08C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88008E5000004000000100A000008000
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 "(2Z)-N-[2-(dipropylamino)ethyl]-3-oxo-2-(p-tolylmethylene)
-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 "(2Z)-N-[2-(dipropylamino)ethyl]-2-[(4-methylphenyl)methyli
dene]-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 "(2Z)-N-[2-(dipropylamino)ethyl]-2-[(4-methyl
phenyl)methylidene]-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 "(2Z)-N-[2-(dipropylamino)ethyl]-2-[(4-methylphenyl)methyli
dene]-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 "(2Z)-N-[2-(dipropylamino)ethyl]-2-[(4-methylphenyl)methyli
dene]-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 "(2Z)-N-[2-(dipropylamino)ethyl]-3-keto-2-(4-methylbenzylid
ene)-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/C25H31N3O2S/c1-4-13-28(14-5-2)15-12-26-24(29)20-1
0-11-22-21(17-20)27-25(30)23(31-22)16-19-8-6-18(3)7-9-19/h6-11,16-17H,4-5,12-1
5H2,1-3H3,(H,26,29)(H,27,30)/b23-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GXHIGQGWYQGHIN-KQWNVCNZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 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 "437.21369841"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H31N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(CCC)CCNC(=O)C1=CC2=C(C=C1)SC(=CC3=CC=C(C=C3)C)C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(CCC)CCNC(=O)C1=CC2=C(C=C1)S/C(=C\C3=CC=C(C=C3)C)/C(=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 { 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 "437.21369841"
}
},
count {
heavy-atom 31,
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
}
}
}