PC-Compounds ::= {
{
id {
id cid 57617807
},
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
},
element {
s,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
2,
3,
8,
10,
15,
17,
9,
11,
15,
17,
19,
35,
9,
27,
28,
29,
30,
11,
13,
12,
14,
31,
16,
32,
16,
17,
18,
33,
20,
21,
22,
23,
34,
24,
36,
25,
37,
38,
39,
40,
41,
42,
43,
26,
44,
26,
45,
46
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 86301, 10, -4 },
{ 76301, 10, -4 },
{ 72641, 10, -4 },
{ 46038, 10, -4 },
{ 81301, 10, -4 },
{ 3732, 10, -3 },
{ 89961, 10, -4 },
{ 89961, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63701, 10, -4 },
{ 63701, 10, -4 },
{ 54641, 10, -4 },
{ 81301, 10, -4 },
{ 54641, 10, -4 },
{ 46, 10, -1 },
{ 89961, 10, -4 },
{ 2868, 10, -3 },
{ 98622, 10, -4 },
{ 89961, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 63773, 10, -4 },
{ 63773, 10, -4 },
{ 49283, 10, -4 },
{ 28656, 10, -4 },
{ 37296, 10, -4 },
{ 98622, 10, -4 },
{ 84592, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 22518, 10, -4 },
{ 28742, 10, -4 },
{ 34918, 10, -4 },
{ 112651, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 }
},
y {
{ 2067, 10, -3 },
{ 2933, 10, -3 },
{ 2933, 10, -3 },
{ -1433, 10, -3 },
{ -9572, 10, -4 },
{ 67, 10, -3 },
{ 5395, 10, -4 },
{ 1567, 10, -3 },
{ 567, 10, -3 },
{ 1567, 10, -3 },
{ 567, 10, -3 },
{ 323, 10, -4 },
{ 21016, 10, -4 },
{ 5462, 10, -4 },
{ -933, 10, -3 },
{ 15878, 10, -4 },
{ 428, 10, -4 },
{ -1433, 10, -3 },
{ 362, 10, -4 },
{ -933, 10, -3 },
{ -2433, 10, -3 },
{ 5328, 10, -4 },
{ -9638, 10, -4 },
{ -1433, 10, -3 },
{ -2933, 10, -3 },
{ -2433, 10, -3 },
{ 14593, 10, -4 },
{ 21496, 10, -4 },
{ -156, 10, -4 },
{ 6746, 10, -4 },
{ -5876, 10, -4 },
{ 27216, 10, -4 },
{ 18999, 10, -4 },
{ 6562, 10, -4 },
{ 11595, 10, -4 },
{ -313, 10, -3 },
{ -2743, 10, -3 },
{ 1071, 10, -3 },
{ 8407, 10, -4 },
{ -53, 10, -4 },
{ -9662, 10, -4 },
{ -15838, 10, -4 },
{ -9614, 10, -4 },
{ -1123, 10, -3 },
{ -3553, 10, -3 },
{ -2743, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
13,
14,
18,
18,
20,
21,
24,
25
},
aid2 {
11,
13,
12,
14,
16,
16,
20,
21,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 634, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 "2021.10.14"
},
value binary '00000371E07B38004000000000000000000000000000000000003C60
80000000000000B14000001E04100000000C28C5D804B2C183C0000A880225525070C20000250A
1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-benzoyl-N-isopropyl-1,1-dioxo-2,3-dihydro-1lambda6,4-ben
zothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-benzoyl-1,1-dioxo-N-propan-2-yl-2,3-dihydro-1lambda6,4-b
enzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-benzoyl-1,1-dioxo-N-propan-2-yl-2,3-dihydro-1&lam
bda;6,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-benzoyl-1,1-dioxo-N-propan-2-yl-2,3-dihydro-1lambda6,4-b
enzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1,1-bis(oxidanylidene)-4-(phenylcarbonyl)-N-propan-2-yl-2,
3-dihydro-1lambda6,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-benzoyl-N-isopropyl-1,1-diketo-2,3-dihydro-1lambda6,4-be
nzothiazine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H20N2O4S/c1-13(2)20-18(22)15-8-9-17-16(12-15)2
1(10-11-26(17,24)25)19(23)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CIWDKYZMZQBKJA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.11437830"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)NC(=O)C1=CC2=C(C=C1)S(=O)(=O)CCN2C(=O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)NC(=O)C1=CC2=C(C=C1)S(=O)(=O)CCN2C(=O)C3=CC=CC=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 919, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.11437830"
}
},
count {
heavy-atom 26,
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
}
}
}