PC-Compounds ::= {
{
id {
id cid 24982775
},
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
},
element {
s,
s,
o,
o,
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,
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,
1,
1,
2,
2,
2,
2,
5,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30
},
aid2 {
3,
4,
9,
18,
6,
7,
25,
30,
23,
11,
16,
17,
16,
23,
24,
44,
12,
31,
32,
13,
33,
34,
14,
35,
36,
15,
37,
38,
16,
39,
40,
18,
19,
20,
22,
41,
21,
42,
22,
23,
43,
26,
27,
28,
29,
28,
45,
29,
46,
47,
48,
49,
50,
51
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
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,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 58826, 10, -4 },
{ 111443, 10, -4 },
{ 63826, 10, -4 },
{ 68826, 10, -4 },
{ 85327, 10, -4 },
{ 106476, 10, -4 },
{ 116409, 10, -4 },
{ 41506, 10, -4 },
{ 50166, 10, -4 },
{ 76725, 10, -4 },
{ 33797, 10, -4 },
{ 24244, 10, -4 },
{ 2, 10, 0 },
{ 24244, 10, -4 },
{ 33797, 10, -4 },
{ 41506, 10, -4 },
{ 50166, 10, -4 },
{ 58826, 10, -4 },
{ 50005, 10, -4 },
{ 67926, 10, -4 },
{ 68007, 10, -4 },
{ 58986, 10, -4 },
{ 76686, 10, -4 },
{ 85404, 10, -4 },
{ 102763, 10, -4 },
{ 85443, 10, -4 },
{ 94045, 10, -4 },
{ 94122, 10, -4 },
{ 102725, 10, -4 },
{ 120122, 10, -4 },
{ 31079, 10, -4 },
{ 38622, 10, -4 },
{ 18196, 10, -4 },
{ 24224, 10, -4 },
{ 15151, 10, -4 },
{ 15151, 10, -4 },
{ 24224, 10, -4 },
{ 18196, 10, -4 },
{ 38622, 10, -4 },
{ 31079, 10, -4 },
{ 44601, 10, -4 },
{ 7326, 10, -3 },
{ 58962, 10, -4 },
{ 71367, 10, -4 },
{ 80085, 10, -4 },
{ 94021, 10, -4 },
{ 94146, 10, -4 },
{ 108082, 10, -4 },
{ 117043, 10, -4 },
{ 125503, 10, -4 },
{ 123201, 10, -4 }
},
y {
{ 30168, 10, -4 },
{ -30149, 10, -4 },
{ 38828, 10, -4 },
{ 30168, 10, -4 },
{ 4751, 10, -4 },
{ -38828, 10, -4 },
{ -2147, 10, -3 },
{ 20168, 10, -4 },
{ 35168, 10, -4 },
{ -10283, 10, -4 },
{ 14105, 10, -4 },
{ 16326, 10, -4 },
{ 25168, 10, -4 },
{ 34011, 10, -4 },
{ 36232, 10, -4 },
{ 30168, 10, -4 },
{ 15168, 10, -4 },
{ 20168, 10, -4 },
{ 4753, 10, -4 },
{ 151, 10, -2 },
{ 4684, 10, -4 },
{ -524, 10, -4 },
{ -283, 10, -4 },
{ -15249, 10, -4 },
{ -25182, 10, -4 },
{ -25249, 10, -4 },
{ -10216, 10, -4 },
{ -30216, 10, -4 },
{ -15183, 10, -4 },
{ -35116, 10, -4 },
{ 8532, 10, -4 },
{ 10211, 10, -4 },
{ 1496, 10, -3 },
{ 10126, 10, -4 },
{ 29032, 10, -4 },
{ 21305, 10, -4 },
{ 40211, 10, -4 },
{ 35377, 10, -4 },
{ 40126, 10, -4 },
{ 41804, 10, -4 },
{ 1715, 10, -4 },
{ 18262, 10, -4 },
{ -6724, 10, -4 },
{ -13403, 10, -4 },
{ -2837, 10, -3 },
{ -4016, 10, -4 },
{ -36416, 10, -4 },
{ -12062, 10, -4 },
{ -40497, 10, -4 },
{ -38195, 10, -4 },
{ -29734, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
21,
24,
24,
25,
25,
26,
27
},
aid2 {
18,
19,
20,
22,
21,
22,
26,
27,
28,
29,
28,
29
}
}
}
}
}
},
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 { 896, 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 6
},
{
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 '00000371E07B38006000000000000000000000000000000000003060
80000580000000814000001E04104000000C08C1D804B3C183C0000AA80227727070C20010250A
1009881D3864C8082032E09D91842108609400C8C9871889009E08040080000001001008010000
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 "N-(4-methylsulfonylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-
7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-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 "N-(4-methylsulfonylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-
7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-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 "N-(4-methylsulfonylphenyl)-5,5-dioxo-8,9,10,11-tetr
ahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-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 "N-(4-methylsulfonylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-
7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-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 "N-(4-methylsulfonylphenyl)-5,5-bis(oxidanylidene)-8,9,10,1
1-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-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 "5,5-diketo-N-(4-mesylphenyl)-8,9,10,11-tetrahydro-7H-azepi
no[2,1-c][1,2,4]benzothiadiazine-3-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/C20H21N3O5S2/c1-29(25,26)16-9-7-15(8-10-16)21-20(
24)14-6-11-17-18(13-14)30(27,28)22-19-5-3-2-4-12-23(17)19/h6-11,13H,2-5,12H2,1
H3,(H,21,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DVULFOWQAMGPAJ-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 { 14, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "447.09226313"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H21N3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "447.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)N4CCCCCC4=NS3(=
O)=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)N4CCCCCC4=NS3(=
O)=O"
},
{
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 { 13, 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 "447.09226313"
}
},
count {
heavy-atom 30,
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
}
}
}