PC-Compounds ::= {
{
id {
id cid 71460681
},
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
},
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,
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,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
30,
30,
30
},
aid2 {
19,
21,
14,
22,
7,
10,
12,
11,
14,
42,
18,
22,
49,
8,
11,
31,
9,
32,
33,
10,
34,
35,
36,
37,
38,
39,
13,
40,
41,
43,
44,
45,
15,
16,
17,
18,
46,
20,
47,
19,
20,
48,
22,
23,
24,
50,
25,
26,
28,
51,
29,
52,
28,
29,
30,
53,
54,
55,
56,
57
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 11,
below 31,
parity any,
type tetrahedral
},
planar {
left 21,
ltop 1,
lbottom 22,
right 23,
rtop 24,
rbottom 50,
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
},
conformers {
{
x {
{ 101961, 10, -4 },
{ 66698, 10, -4 },
{ 119281, 10, -4 },
{ 3154, 10, -3 },
{ 5798, 10, -3 },
{ 101961, 10, -4 },
{ 4066, 10, -3 },
{ 39576, 10, -4 },
{ 29787, 10, -4 },
{ 2482, 10, -3 },
{ 49339, 10, -4 },
{ 29499, 10, -4 },
{ 2, 10, 0 },
{ 6666, 10, -3 },
{ 753, 10, -2 },
{ 84361, 10, -4 },
{ 753, 10, -2 },
{ 933, 10, -2 },
{ 933, 10, -2 },
{ 84361, 10, -4 },
{ 110621, 10, -4 },
{ 110621, 10, -4 },
{ 119281, 10, -4 },
{ 119281, 10, -4 },
{ 110621, 10, -4 },
{ 127942, 10, -4 },
{ 119281, 10, -4 },
{ 110621, 10, -4 },
{ 127942, 10, -4 },
{ 119281, 10, -4 },
{ 40359, 10, -4 },
{ 45776, 10, -4 },
{ 402, 10, -2 },
{ 3168, 10, -3 },
{ 24113, 10, -4 },
{ 1979, 10, -3 },
{ 20689, 10, -4 },
{ 45372, 10, -4 },
{ 53343, 10, -4 },
{ 30385, 10, -4 },
{ 35696, 10, -4 },
{ 57956, 10, -4 },
{ 18061, 10, -4 },
{ 14111, 10, -4 },
{ 21939, 10, -4 },
{ 84433, 10, -4 },
{ 69943, 10, -4 },
{ 84433, 10, -4 },
{ 101961, 10, -4 },
{ 124651, 10, -4 },
{ 105252, 10, -4 },
{ 133311, 10, -4 },
{ 105252, 10, -4 },
{ 133311, 10, -4 },
{ 125481, 10, -4 },
{ 119281, 10, -4 },
{ 113081, 10, -4 }
},
y {
{ -382, 10, -3 },
{ -34061, 10, -4 },
{ -2382, 10, -3 },
{ -23264, 10, -4 },
{ -19095, 10, -4 },
{ -2382, 10, -3 },
{ -19162, 10, -4 },
{ -922, 10, -3 },
{ -7179, 10, -4 },
{ -15858, 10, -4 },
{ -24128, 10, -4 },
{ -33053, 10, -4 },
{ -3618, 10, -3 },
{ -24061, 10, -4 },
{ -19028, 10, -4 },
{ -24166, 10, -4 },
{ -8612, 10, -4 },
{ -1882, 10, -3 },
{ -882, 10, -3 },
{ -3473, 10, -4 },
{ -882, 10, -3 },
{ -1882, 10, -3 },
{ -382, 10, -3 },
{ 618, 10, -3 },
{ 1118, 10, -3 },
{ 1118, 10, -3 },
{ 2618, 10, -3 },
{ 2118, 10, -3 },
{ 2118, 10, -3 },
{ 3618, 10, -3 },
{ -25354, 10, -4 },
{ -9196, 10, -4 },
{ -3052, 10, -4 },
{ -1275, 10, -4 },
{ -4679, 10, -4 },
{ -12234, 10, -4 },
{ -20482, 10, -4 },
{ -28893, 10, -4 },
{ -28862, 10, -4 },
{ -3919, 10, -3 },
{ -33246, 10, -4 },
{ -12895, 10, -4 },
{ -30291, 10, -4 },
{ -38119, 10, -4 },
{ -42069, 10, -4 },
{ -30366, 10, -4 },
{ -5491, 10, -4 },
{ 2726, 10, -4 },
{ -3002, 10, -3 },
{ -692, 10, -3 },
{ 808, 10, -3 },
{ 808, 10, -3 },
{ 2428, 10, -3 },
{ 2428, 10, -3 },
{ 3618, 10, -3 },
{ 4238, 10, -3 },
{ 3618, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
15,
15,
16,
17,
18,
19,
24,
24,
25,
26,
27,
27
},
aid2 {
11,
16,
17,
18,
20,
19,
20,
25,
26,
28,
29,
28,
29
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 659, 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
80000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88008E5000004000000100A000008000
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)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-2-(p-tolylme
thylene)-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)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-[(4-methylphenyl
)methylidene]-3-oxo-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)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(
4-methylphenyl)methylidene]-3-oxo-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)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylphenyl
)methylidene]-3-oxo-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)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylphenyl
)methylidene]-3-oxidanylidene-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)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-keto-2-(4-methyl
benzylidene)-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/C24H27N3O2S/c1-3-27-12-4-5-19(27)15-25-23(28)18-1
0-11-21-20(14-18)26-24(29)22(30-21)13-17-8-6-16(2)7-9-17/h6-11,13-14,19H,3-5,1
2,15H2,1-2H3,(H,25,28)(H,26,29)/b22-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GAXDNYTWZRXOEK-XKZIYDEJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "421.18239829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=C(C=C4)C)C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=C(C=C4)C)/C(=O)
N3"
},
{
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 "421.18239829"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}