PC-Compounds ::= {
{
id {
id cid 52940455
},
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
},
element {
s,
o,
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,
h,
h,
h,
h
},
charge {
{
aid 6,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
5,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
27,
28,
28,
29,
29
},
aid2 {
2,
3,
8,
20,
27,
30,
26,
10,
10,
15,
16,
25,
26,
53,
30,
12,
13,
14,
31,
17,
18,
19,
15,
32,
33,
16,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
21,
22,
23,
49,
24,
50,
25,
51,
25,
52,
27,
28,
29,
54,
30,
55
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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,
52,
53,
54,
55
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 3675, 10, -3 },
{ 2, 10, 0 },
{ 35471, 10, -4 },
{ 49483, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 39538, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2057, 10, -3 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 4732, 10, -3 },
{ 5352, 10, -3 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 2112, 10, -3 },
{ 2732, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 14674, 10, -4 },
{ 20016, 10, -4 }
},
y {
{ 18807, 10, -4 },
{ 18807, 10, -4 },
{ 18807, 10, -4 },
{ -42071, 10, -4 },
{ -21193, 10, -4 },
{ -68807, 10, -4 },
{ -58626, 10, -4 },
{ 28807, 10, -4 },
{ -21193, 10, -4 },
{ -59672, 10, -4 },
{ 48807, 10, -4 },
{ 58807, 10, -4 },
{ 43807, 10, -4 },
{ 43807, 10, -4 },
{ 33807, 10, -4 },
{ 33807, 10, -4 },
{ 68807, 10, -4 },
{ 58807, 10, -4 },
{ 58807, 10, -4 },
{ 8807, 10, -4 },
{ 3807, 10, -4 },
{ 3807, 10, -4 },
{ -6193, 10, -4 },
{ -6193, 10, -4 },
{ -11193, 10, -4 },
{ -26193, 10, -4 },
{ -36193, 10, -4 },
{ -42071, 10, -4 },
{ -51581, 10, -4 },
{ -51581, 10, -4 },
{ 51907, 10, -4 },
{ 49633, 10, -4 },
{ 4273, 10, -3 },
{ 4273, 10, -3 },
{ 49633, 10, -4 },
{ 34884, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 34884, 10, -4 },
{ 68807, 10, -4 },
{ 75007, 10, -4 },
{ 68807, 10, -4 },
{ 52607, 10, -4 },
{ 58807, 10, -4 },
{ 65007, 10, -4 },
{ 65007, 10, -4 },
{ 58807, 10, -4 },
{ 52607, 10, -4 },
{ 6907, 10, -4 },
{ 6907, 10, -4 },
{ -9293, 10, -4 },
{ -9293, 10, -4 },
{ -24293, 10, -4 },
{ -40155, 10, -4 },
{ -56597, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
20,
20,
21,
22,
23,
24,
27,
28,
29
},
aid2 {
27,
30,
21,
22,
23,
24,
25,
25,
28,
29,
30
}
}
}
}
}
},
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 { 723, 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 7
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B38004000000000000000000000000001200000003C40
0000000000000001C000001E04144000000F0CC1D00432C582D044428900A5525372C208102D22
00288819CE6CCA0E2632C4B5BF8F3928E4D411D8E987BC17020F80040000000000000008000000
000000000000000000'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-[(4-tert-butyl-1-piperidyl)sulfonyl]phenyl]-5-nitro-f
uran-2-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-[(4-tert-butyl-1-piperidinyl)sulfonyl]phenyl]-5-nitro
-2-furancarboxamide"
},
{
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-(4-tert-butylpiperidin-1-yl)sulfonylphe
nyl]-5-nitrofuran-2-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-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofu
ran-2-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-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitro-f
uran-2-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 "N-[4-(4-tert-butylpiperidino)sulfonylphenyl]-5-nitro-2-fur
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H25N3O6S/c1-20(2,3)14-10-12-22(13-11-14)30(27,
28)16-6-4-15(5-7-16)21-19(24)17-8-9-18(29-17)23(25)26/h4-9,14H,10-13H2,1-3H3,(
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 "UZNZLWRLAMDPHQ-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 { 39, 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 "435.14640670"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H25N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "435.5"
},
{
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)(C)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[
N+](=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 "CC(C)(C)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[
N+](=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 { 134, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "435.14640670"
}
},
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
}
}
}