PC-Compounds ::= {
{
id {
id cid 56301420
},
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
},
element {
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
23,
28,
13,
16,
29,
8,
9,
13,
12,
16,
41,
21,
29,
50,
10,
30,
31,
11,
32,
33,
11,
34,
35,
36,
37,
13,
14,
38,
15,
39,
40,
18,
19,
17,
20,
22,
24,
42,
25,
43,
21,
44,
23,
26,
45,
26,
27,
46,
27,
47,
48,
49,
29,
51,
52
},
order {
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 13,
bottom 14,
below 38,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 98222, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 115923, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 98222, 10, -4 },
{ 2923, 10, -3 },
{ 45411, 10, -4 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 23566, 10, -4 },
{ 2613, 10, -3 },
{ 48511, 10, -4 },
{ 51075, 10, -4 },
{ 32969, 10, -4 },
{ 26256, 10, -4 },
{ 48385, 10, -4 },
{ 41672, 10, -4 },
{ 45981, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 54641, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 80622, 10, -4 },
{ 14631, 10, -4 },
{ 9815, 10, -3 },
{ 113391, 10, -4 },
{ 109373, 10, -4 }
},
y {
{ 20152, 10, -4 },
{ -194, 10, -4 },
{ -10194, 10, -4 },
{ -436, 10, -4 },
{ 14806, 10, -4 },
{ 4806, 10, -4 },
{ -541, 10, -4 },
{ 20684, 10, -4 },
{ 20684, 10, -4 },
{ 30194, 10, -4 },
{ 30194, 10, -4 },
{ -194, 10, -4 },
{ 4806, 10, -4 },
{ -10194, 10, -4 },
{ -15194, 10, -4 },
{ -194, 10, -4 },
{ 4806, 10, -4 },
{ -25194, 10, -4 },
{ -10194, 10, -4 },
{ -194, 10, -4 },
{ 4806, 10, -4 },
{ 14806, 10, -4 },
{ 14806, 10, -4 },
{ -30194, 10, -4 },
{ -15194, 10, -4 },
{ 19806, 10, -4 },
{ -25194, 10, -4 },
{ 15014, 10, -4 },
{ 4598, 10, -4 },
{ 23205, 10, -4 },
{ 15314, 10, -4 },
{ 15314, 10, -4 },
{ 23205, 10, -4 },
{ 3636, 10, -3 },
{ 31483, 10, -4 },
{ 31483, 10, -4 },
{ 3636, 10, -3 },
{ 6006, 10, -4 },
{ -1602, 10, -3 },
{ -9118, 10, -4 },
{ 11006, 10, -4 },
{ -28294, 10, -4 },
{ -3994, 10, -4 },
{ -6394, 10, -4 },
{ 17906, 10, -4 },
{ -36394, 10, -4 },
{ -12094, 10, -4 },
{ 26006, 10, -4 },
{ -28294, 10, -4 },
{ -674, 10, -3 },
{ 13953, 10, -4 },
{ 20851, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
15,
17,
17,
18,
19,
20,
21,
22,
23,
24,
25
},
aid2 {
14,
18,
19,
20,
22,
24,
25,
21,
23,
26,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 616, 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
80000000000000B14000001E04100000000C28C5D804B0C183C00008880225525000820000250A
1008889D8864C8086032E095B1942108609600E8C9871C88808E10000040000001002000008000
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 "N-(1-benzyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-3-oxo-4H-1,4-be
nzothiazine-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 "3-oxo-N-[1-oxo-3-phenyl-1-(1-pyrrolidinyl)propan-2-yl]-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 "3-oxo-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-y
l)-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 "3-oxo-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-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 "3-oxidanylidene-N-(1-oxidanylidene-3-phenyl-1-pyrrolidin-1
-yl-propan-2-yl)-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 "N-(1-benzyl-2-keto-2-pyrrolidino-ethyl)-3-keto-4H-1,4-benz
othiazine-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/C22H23N3O3S/c26-20-14-29-19-9-8-16(13-17(19)23-20
)21(27)24-18(12-15-6-2-1-3-7-15)22(28)25-10-4-5-11-25/h1-3,6-9,13,18H,4-5,10-1
2,14H2,(H,23,26)(H,24,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ABGQFKYQYDRGSE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "409.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4"
},
{
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 { 104, 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 "409.14601278"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}